diff --git a/.github/workflows/main.yaml b/.github/workflows/main.yaml index 0cb5d846e..04749a48e 100644 --- a/.github/workflows/main.yaml +++ b/.github/workflows/main.yaml @@ -69,14 +69,11 @@ jobs: - name: Run test suite run: just test - # examples/output/ is generated by `just test` (linkml-run-examples, - # json + yaml) but is git-ignored -- archive it from one matrix leg - # so it's inspectable without needing a local checkout. ttl is - # deliberately not requested here: it currently fails partway - # through the example set on a pre-existing linkml_runtime bug - # (rdflib_dumper mishandling certain CURIEs), unrelated to schema - # content -- not a "major error" worth blocking CI over, but not - # worth generating broken output for either. + # examples/output/ (json + yaml + ttl) is generated by `just test` + # (linkml-run-examples) and is tracked in the repo -- archive it from + # one matrix leg too, so a specific run's output is inspectable as a + # build artifact without needing a local checkout or waiting on the + # next commit. - name: Upload example validation output if: matrix.python-version == '3.13' uses: actions/upload-artifact@v7 diff --git a/docs/assets/coremeta4cat_vocabulary.xlsx b/docs/assets/coremeta4cat_vocabulary.xlsx index bd8a058bb..ae6c954fb 100644 Binary files a/docs/assets/coremeta4cat_vocabulary.xlsx and b/docs/assets/coremeta4cat_vocabulary.xlsx differ diff --git a/docs/assets/examples/CatalysisDataset-2d6m-exeb.json b/docs/assets/examples/CatalysisDataset-2d6m-exeb.json index 62d3baa3a..328d84e29 100644 --- a/docs/assets/examples/CatalysisDataset-2d6m-exeb.json +++ b/docs/assets/examples/CatalysisDataset-2d6m-exeb.json @@ -139,25 +139,25 @@ { "value": 20.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp2_metadata.json: catalyst.metal_loading)" }, { "value": 630.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp2_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 14.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp2_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.5, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp2_metadata.json: catalyst.mass)" } ] @@ -170,25 +170,25 @@ { "value": 20.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp3_metadata.json: catalyst.metal_loading)" }, { "value": 375.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp3_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 3.56, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp3_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.2, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp3_metadata.json: catalyst.mass)" } ] @@ -201,25 +201,25 @@ { "value": 10.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp4_metadata.json: catalyst.metal_loading)" }, { "value": 265.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp4_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 2.81, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp4_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.05, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp4_metadata.json: catalyst.mass)" } ] @@ -232,25 +232,25 @@ { "value": 10.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp12_metadata.json: catalyst.metal_loading)" }, { "value": 265.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp12_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 3.06, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp12_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.05, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp12_metadata.json: catalyst.mass)" } ] @@ -268,7 +268,7 @@ { "value": 1.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Feed CO mole fraction ranges 1-25% across the 4 runs (Exp2, Exp3, Exp4, Exp12 inlet.mole_fractions.CO)" } ] @@ -284,7 +284,7 @@ { "value": 50.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Feed H2 mole fraction ranges 50-75% across the 4 runs" } ] @@ -358,25 +358,25 @@ { "value": 10.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp7_metadata.json: catalyst.metal_loading)" }, { "value": 335.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp7_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 4.55, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp7_metadata.json: catalyst.specific_surface_area)" }, { "value": 1.2, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp7_metadata.json: catalyst.mass)" } ] @@ -389,25 +389,25 @@ { "value": 20.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp8_metadata.json: catalyst.metal_loading)" }, { "value": 375.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp8_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 3.56, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp8_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.2, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp8_metadata.json: catalyst.mass)" } ] @@ -421,25 +421,25 @@ { "value": 40.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp9_metadata.json: catalyst.metal_loading)" }, { "value": 175.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp9_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 8.28, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp9_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.025, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp9_metadata.json: catalyst.mass)" } ] @@ -452,25 +452,25 @@ { "value": 10.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp13_metadata.json: catalyst.metal_loading)" }, { "value": 265.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp13_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 3.06, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp13_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.05, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp13_metadata.json: catalyst.mass)" } ] @@ -483,25 +483,25 @@ { "value": 10.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp14_metadata.json: catalyst.metal_loading)" }, { "value": 265.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp14_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 2.81, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp14_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.05, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp14_metadata.json: catalyst.mass)" } ] @@ -514,19 +514,19 @@ { "value": 20.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp15_metadata.json: catalyst.metal_loading)" }, { "value": 750.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp15_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 1.76, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp15_metadata.json: catalyst.mass)" } ] @@ -539,25 +539,25 @@ { "value": 15.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp16_metadata.json: catalyst.metal_loading)" }, { "value": 630.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp16_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 8.72, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp16_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.3, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp16_metadata.json: catalyst.mass)" } ] @@ -570,25 +570,25 @@ { "value": 10.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp17_metadata.json: catalyst.metal_loading)" }, { "value": 335.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp17_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 3.84, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp17_metadata.json: catalyst.specific_surface_area)" }, { "value": 1.2, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp17_metadata.json: catalyst.mass)" } ] @@ -606,7 +606,7 @@ { "value": 1.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Feed CO2 mole fraction ranges 1-22.2% across the 8 runs (inlet.mole_fractions.CO2)" } ] @@ -622,7 +622,7 @@ { "value": 5.1, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Feed H2 mole fraction ranges 5.1-77.8% across the 8 runs" } ] @@ -696,25 +696,25 @@ { "value": 5.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp11_metadata.json: catalyst.metal_loading)" }, { "value": 220.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp11_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 1.826, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp11_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.15, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp11_metadata.json: catalyst.mass)" } ] @@ -727,25 +727,25 @@ { "value": 5.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp18_metadata.json: catalyst.metal_loading)" }, { "value": 3000.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp18_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 1.1, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp18_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.18, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp18_metadata.json: catalyst.mass)" } ] @@ -758,25 +758,25 @@ { "value": 5.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp19_metadata.json: catalyst.metal_loading)" }, { "value": 630.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp19_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 14.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp19_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.15, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp19_metadata.json: catalyst.mass)" } ] @@ -789,25 +789,25 @@ { "value": 5.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Ni loading (Exp20_metadata.json: catalyst.metal_loading)" }, { "value": 220.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", - "unit": "MicroM", + "unit": "https://qudt.org/vocab/unit/MicroM", "description": "Particle diameter (Exp20_metadata.json: catalyst.particles_mean_diameter)" }, { "value": 0.897, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (Exp20_metadata.json: catalyst.specific_surface_area)" }, { "value": 0.15, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst bed mass (Exp20_metadata.json: catalyst.mass)" } ] @@ -825,7 +825,7 @@ { "value": 0.6, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Feed CO mole fraction; 0.6% in 3 of 4 runs, 6% in Exp18" } ] @@ -841,7 +841,7 @@ { "value": 6.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Feed CO2 mole fraction ranges 6-17% across the 4 runs" } ] @@ -857,7 +857,7 @@ { "value": 57.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Feed H2 mole fraction ranges 57-88% across the 4 runs" } ] diff --git a/docs/assets/examples/CatalysisDataset-2d6m-exeb.ttl b/docs/assets/examples/CatalysisDataset-2d6m-exeb.ttl new file mode 100644 index 000000000..1dcb18df4 --- /dev/null +++ b/docs/assets/examples/CatalysisDataset-2d6m-exeb.ttl @@ -0,0 +1,664 @@ +@prefix CHEBI: . +@prefix CHMO: . +@prefix OBI: . +@prefix RO: . +@prefix RXNO: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix adms: . +@prefix coremeta4cat: . +@prefix dcat: . +@prefix dcterms: . +@prefix foaf: . +@prefix prov: . +@prefix qudt: . +@prefix schema1: . +@prefix skos: . +@prefix xsd: . + + a dcterms:LicenseDocument ; + dcterms:title "CC BY 4.0" . + + a dcat:Dataset, + VOC4CAT:0007001, + ; + dcterms:creator [ a foaf:Agent ; + foaf:name "Deutschmann, Olaf" ], + [ a foaf:Agent ; + foaf:name "Maier, Lubow" ], + [ a foaf:Agent ; + foaf:name "Schmider, Daniel" ] ; + dcterms:description "Steady-state methanation kinetics screening dataset covering 16 valid experimental runs (Exp2,3,4,7,8,9,11,12,13,14,15,16,17,18,19,20 -- Exp1, Exp5, Exp6, Exp10 excluded by the data providers, see ReadMe.txt) over 16 distinct supported Ni catalysts (Al2O3, SiO2, ZrO2, TiO2, MgAl2O4 supports; 5-40.8 wt% Ni) in isothermal cylindrical fixed-bed reactors. Three reaction types were studied depending on feed gas composition: CO methanation (4 runs), CO2 methanation (8 runs), and mixed CO/CO2 co-methanation (4 runs). Conversion was determined from outlet gas composition analysis. Related publication: DOI 10.1021/acs.iecr.1c00389." ; + dcterms:publisher [ a foaf:Agent ; + foaf:name "NFDI4Cat Central Data Repository" ] ; + dcterms:subject coremeta4cat:CAT_2d6m-exeb_all, + coremeta4cat:REAC_2d6m-exeb_CO2_methanation, + coremeta4cat:REAC_2d6m-exeb_CO_methanation, + coremeta4cat:REAC_2d6m-exeb_mixed_methanation ; + dcterms:title "Dataset for Publication: Reaction Kinetics of CO and CO2 Methanation over Nickel", + "Repository landing page" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/2d6m-exeb" ], + [ a adms:Identifier ; + dcterms:description "Related publication DOI" ; + skos:notation "doi:10.1021/acs.iecr.1c00389" ] ; + dcat:distribution [ a dcat:Distribution ; + dcterms:description "Repository landing page providing access to the per-experiment CSV/JSON data files." ; + dcterms:license ; + dcat:accessURL ] ; + dcat:keyword "CO methanation", + "CO2 methanation", + "Catalysis", + "Chemistry", + "Fixed-bed reactor", + "Heterogeneous catalysis", + "Nickel catalyst" ; 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Method parameters not specified in the source dataset files." ; + dcterms:title "Outlet gas GC method" . + +coremeta4cat:CHAR_2d6m-exeb_outlet_gas_analysis a VOC4CAT:0000130, + "Characterization" ; + dcterms:description "Steady-state outlet gas composition analysis used to determine CO/CO2 conversion for all 16 catalyst screening runs (CO methanation: Exp2, 3, 4, 12; CO2 methanation: Exp7, 8, 9, 13, 14, 15, 16, 17; mixed CO/CO2 methanation: Exp11, 18, 19, 20). Dataset files do not name a specific instrument model; gas chromatography is the standard analytical method for this reaction class and is assumed here." ; + dcterms:title "Outlet gas composition analysis (all 16 runs)" ; + adms:identifier [ a adms:Identifier ; + dcterms:description "Related publication DOI" ; + skos:notation "doi:10.1021/acs.iecr.1c00389" ] ; + prov:used coremeta4cat:CAT_2d6m-exeb_all, + coremeta4cat:CHAR_2d6m-exeb_GC_method ; + prov:wasAssociatedWith coremeta4cat:DEV_2d6m-exeb_GC . + +coremeta4cat:DEV_2d6m-exeb_GC a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "gas chromatograph" . + +coremeta4cat:REAC_2d6m-exeb_CO a CHEBI:17245, + SIO:010411 ; + dcterms:title "carbon monoxide" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed CO mole fraction ranges 1-25% across the 4 runs (Exp2, Exp3, Exp4, Exp12 inlet.mole_fractions.CO)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO2 a CHEBI:16526, + SIO:010411 ; + dcterms:title "carbon dioxide" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed CO2 mole fraction ranges 1-22.2% across the 8 runs (inlet.mole_fractions.CO2)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO2_methanation a coremeta4cat:CatalyticReaction, + VOC4CAT:0007011 ; + RO:0004009 coremeta4cat:REAC_2d6m-exeb_CO2, + coremeta4cat:REAC_2d6m-exeb_H2_CO2series ; + RXNO:0000425 coremeta4cat:CAT_2d6m-exeb_Exp13, + coremeta4cat:CAT_2d6m-exeb_Exp14, + coremeta4cat:CAT_2d6m-exeb_Exp15, + coremeta4cat:CAT_2d6m-exeb_Exp16, + coremeta4cat:CAT_2d6m-exeb_Exp17, + coremeta4cat:CAT_2d6m-exeb_Exp7, + coremeta4cat:CAT_2d6m-exeb_Exp8, + coremeta4cat:CAT_2d6m-exeb_Exp9 ; + dcterms:description "Catalytic CO2 methanation (CO2 + 4H2 -> CH4 + 2H2O) screened over 8 supported Ni catalysts (Al2O3, SiO2, ZrO2, MgAl2O4 supports; 10-40.8 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO2 conversion measured as a function of superficial velocity and temperature. Source runs: Exp7, Exp8, Exp9, Exp13, Exp14, Exp15, Exp16, Exp17 (Ni/Al2O3 x4, Ni/MgAl2O4 x2, Ni/ZrO2, Ni/SiO2). Total pressure ~100-101.3 kPa in all runs except Exp9 (800 kPa, an outlier within this series)." ; + dcterms:title "CO2 methanation catalyst screening (8 Ni catalysts)" ; + adms:identifier [ a adms:Identifier ; + dcterms:description "Related publication DOI" ; + skos:notation "doi:10.1021/acs.iecr.1c00389" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_2d6m-exeb_CO2_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_2d6m-exeb_CO2_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "~100-101.3 kPa in 7 of the 8 runs; Exp9 used 800 kPa (see used_catalyst description)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "100.0"^^xsd:float ] ; + VOC4CAT:0007009 "CO2 methanation" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Overall temperature range explored across all 8 CO2 methanation runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "1114.4"^^xsd:float ; + coremeta4cat:minValue "405.1"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO2_mixed a CHEBI:16526, + SIO:010411 ; + dcterms:title "carbon dioxide" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed CO2 mole fraction ranges 6-17% across the 4 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "6.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO2_product_id a OBI:0000272 ; + dcterms:description "CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet CO2 concentrations. Specific analytical instrument not stated in dataset files; gas chromatography is the standard method for this reaction." ; + dcterms:title "CO2 conversion from outlet gas composition" . + +coremeta4cat:REAC_2d6m-exeb_CO2_reactor a VOC4CAT:0007018 ; + dcterms:description "Cylindrical fixed-bed reactors, radius 3-10 mm across the 8 runs, isothermal operation." ; + dcterms:title "isothermal cylindrical fixed-bed reactors" . + +coremeta4cat:REAC_2d6m-exeb_CO_methanation a coremeta4cat:CatalyticReaction, + VOC4CAT:0007010 ; + RO:0004009 coremeta4cat:REAC_2d6m-exeb_CO, + coremeta4cat:REAC_2d6m-exeb_H2 ; + RXNO:0000425 coremeta4cat:CAT_2d6m-exeb_Exp12, + coremeta4cat:CAT_2d6m-exeb_Exp2, + coremeta4cat:CAT_2d6m-exeb_Exp3, + coremeta4cat:CAT_2d6m-exeb_Exp4 ; + dcterms:description "Catalytic CO methanation (CO + 3H2 -> CH4 + H2O) screened over 4 supported Ni catalysts (Al2O3, SiO2, ZrO2 supports; 10-20 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO conversion measured as a function of superficial velocity and temperature. Source runs: Exp2, Exp3, Exp4, Exp12 (Ni/Al2O3 x2, Ni/SiO2, Ni/ZrO2). Total pressure ~100-101.3 kPa in all four runs." ; + dcterms:title "CO methanation catalyst screening (4 Ni catalysts)" ; + adms:identifier [ a adms:Identifier ; + dcterms:description "Related publication DOI" ; + skos:notation "doi:10.1021/acs.iecr.1c00389" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_2d6m-exeb_CO_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_2d6m-exeb_CO_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "~100-101.3 kPa in all 4 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "100.0"^^xsd:float ] ; + VOC4CAT:0007009 "CO methanation" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Overall temperature range explored across all 4 CO methanation runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "874.6"^^xsd:float ; + coremeta4cat:minValue "423.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO_mixed a CHEBI:17245, + SIO:010411 ; + dcterms:title "carbon monoxide" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed CO mole fraction; 0.6% in 3 of 4 runs, 6% in Exp18" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.6"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO_product_id a OBI:0000272 ; + dcterms:description "CO conversion (dimensionless, 0-1) calculated from inlet and outlet CO concentrations. Specific analytical instrument not stated in dataset files; gas chromatography is the standard method for this reaction." ; + dcterms:title "CO conversion from outlet gas composition" . + +coremeta4cat:REAC_2d6m-exeb_CO_reactor a VOC4CAT:0007018 ; + dcterms:description "Cylindrical fixed-bed reactors, radius 3-10 mm across the 4 runs, isothermal operation." ; + dcterms:title "isothermal cylindrical fixed-bed reactors" . + +coremeta4cat:REAC_2d6m-exeb_H2 a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed H2 mole fraction ranges 50-75% across the 4 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "50.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_H2_CO2series a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed H2 mole fraction ranges 5.1-77.8% across the 8 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.1"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_H2_mixed a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed H2 mole fraction ranges 57-88% across the 4 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "57.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_mixed_methanation a coremeta4cat:CatalyticReaction, + VOC4CAT:0007010 ; + RO:0004009 coremeta4cat:REAC_2d6m-exeb_CO2_mixed, + coremeta4cat:REAC_2d6m-exeb_CO_mixed, + coremeta4cat:REAC_2d6m-exeb_H2_mixed ; + RXNO:0000425 coremeta4cat:CAT_2d6m-exeb_Exp11, + coremeta4cat:CAT_2d6m-exeb_Exp18, + coremeta4cat:CAT_2d6m-exeb_Exp19, + coremeta4cat:CAT_2d6m-exeb_Exp20 ; + dcterms:description "Catalytic co-methanation of a mixed CO/CO2 feed (CO + 3H2 -> CH4 + H2O; CO2 + 4H2 -> CH4 + 2H2O) screened over 4 supported Ni catalysts (ZrO2, SiO2, TiO2, Al2O3 supports; 5 wt% Ni in all 4) in cylindrical isothermal fixed-bed reactors (radius 3.77-6.5 mm across runs). Steady-state CO and CO2 conversion measured as a function of superficial velocity and temperature. Source runs: Exp11, Exp18, Exp19, Exp20. Total pressure ~100 kPa in all four runs." ; + dcterms:title "Mixed CO+CO2 methanation catalyst screening (4 Ni catalysts)" ; + adms:identifier [ a adms:Identifier ; + dcterms:description "Related publication DOI" ; + skos:notation "doi:10.1021/acs.iecr.1c00389" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_2d6m-exeb_mixed_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_2d6m-exeb_mixed_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "~100 kPa in all 4 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "100.0"^^xsd:float ] ; + VOC4CAT:0007009 "CO/CO2 co-methanation" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Overall temperature range explored across all 4 mixed CO/CO2 methanation runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "672.2"^^xsd:float ; + coremeta4cat:minValue "428.3"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_mixed_product_id a OBI:0000272 ; + dcterms:description "CO and CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet gas concentrations. Specific analytical instrument not stated in dataset files; gas chromatography is the standard method for this reaction." ; + dcterms:title "CO and CO2 conversion from outlet gas composition" . + +coremeta4cat:REAC_2d6m-exeb_mixed_reactor a VOC4CAT:0007018 ; + dcterms:description "Cylindrical fixed-bed reactors, radius 3.77-6.5 mm across the 4 runs, isothermal operation." ; + dcterms:title "isothermal cylindrical fixed-bed reactors" . + +VOC4CAT:0000130 a schema1:DefinedTerm ; + schema1:name "gas chromatography" . + +VOC4CAT:0007011 a schema1:DefinedTerm ; + schema1:name "CO2 methanation" . + +CHEBI:16526 a schema1:DefinedTerm ; + schema1:name "carbon dioxide" . + +CHEBI:17245 a schema1:DefinedTerm ; + schema1:name "carbon monoxide" . + +coremeta4cat:CAT_2d6m-exeb_all a prov:Entity ; + dcterms:description "Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%, screened for CO methanation, CO2 methanation, and mixed CO/CO2 methanation (see the corresponding CatalyticReaction entries for per-catalyst detail: used_catalyst in coremeta4cat:REAC_2d6m-exeb_CO_methanation, coremeta4cat:REAC_2d6m-exeb_CO2_methanation, coremeta4cat:REAC_2d6m-exeb_mixed_methanation).", + "Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%. See used_catalyst under is_about_activity above for per-sample detail (particle size, BET surface area, catalyst mass)." ; + dcterms:title "16 supported Ni catalyst samples (this screening series)" . + +VOC4CAT:0007010 a schema1:DefinedTerm ; + schema1:name "CO methanation" . + +CHEBI:18276 a schema1:DefinedTerm ; + schema1:name "molecular hydrogen" . + +VOC4CAT:0007001 a schema1:DefinedTerm ; + schema1:name "heterogeneous catalysis" . + diff --git a/docs/assets/examples/CatalysisDataset-2d6m-exeb.yaml b/docs/assets/examples/CatalysisDataset-2d6m-exeb.yaml index 80fcf8a6c..ad07bace9 100644 --- a/docs/assets/examples/CatalysisDataset-2d6m-exeb.yaml +++ b/docs/assets/examples/CatalysisDataset-2d6m-exeb.yaml @@ -101,19 +101,19 @@ is_about_activity: has_quantitative_attribute: - value: 20.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp2_metadata.json: catalyst.metal_loading)' - value: 630.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp2_metadata.json: catalyst.particles_mean_diameter)' - value: 14.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp2_metadata.json: catalyst.specific_surface_area)' - value: 0.5 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp2_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp3 title: 20 wt% Ni/Al2O3 (Exp3) @@ -121,19 +121,19 @@ is_about_activity: has_quantitative_attribute: - value: 20.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp3_metadata.json: catalyst.metal_loading)' - value: 375.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp3_metadata.json: catalyst.particles_mean_diameter)' - value: 3.56 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp3_metadata.json: catalyst.specific_surface_area)' - value: 0.2 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp3_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp4 title: 10 wt% Ni/SiO2 (Exp4) @@ -141,19 +141,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp4_metadata.json: catalyst.metal_loading)' - value: 265.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp4_metadata.json: catalyst.particles_mean_diameter)' - value: 2.81 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp4_metadata.json: catalyst.specific_surface_area)' - value: 0.05 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp4_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp12 title: 10 wt% Ni/ZrO2 (Exp12) @@ -161,19 +161,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp12_metadata.json: catalyst.metal_loading)' - value: 265.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp12_metadata.json: catalyst.particles_mean_diameter)' - value: 3.06 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp12_metadata.json: catalyst.specific_surface_area)' - value: 0.05 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp12_metadata.json: catalyst.mass)' used_reactant: - id: coremeta4cat:REAC_2d6m-exeb_CO @@ -184,7 +184,7 @@ is_about_activity: has_concentration: - value: 1.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed CO mole fraction ranges 1-25% across the 4 runs (Exp2, Exp3, Exp4, Exp12 inlet.mole_fractions.CO) - id: coremeta4cat:REAC_2d6m-exeb_H2 title: hydrogen @@ -194,7 +194,7 @@ is_about_activity: has_concentration: - value: 50.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed H2 mole fraction ranges 50-75% across the 4 runs used_reactor: - id: coremeta4cat:REAC_2d6m-exeb_CO_reactor @@ -246,19 +246,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp7_metadata.json: catalyst.metal_loading)' - value: 335.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp7_metadata.json: catalyst.particles_mean_diameter)' - value: 4.55 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp7_metadata.json: catalyst.specific_surface_area)' - value: 1.2 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp7_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp8 title: 20 wt% Ni/Al2O3 (Exp8) @@ -266,19 +266,19 @@ is_about_activity: has_quantitative_attribute: - value: 20.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp8_metadata.json: catalyst.metal_loading)' - value: 375.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp8_metadata.json: catalyst.particles_mean_diameter)' - value: 3.56 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp8_metadata.json: catalyst.specific_surface_area)' - value: 0.2 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp8_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp9 title: 40.8 wt% Ni/Al2O3 (Exp9) @@ -288,19 +288,19 @@ is_about_activity: has_quantitative_attribute: - value: 40.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp9_metadata.json: catalyst.metal_loading)' - value: 175.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp9_metadata.json: catalyst.particles_mean_diameter)' - value: 8.28 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp9_metadata.json: catalyst.specific_surface_area)' - value: 0.025 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp9_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp13 title: 10 wt% Ni/ZrO2 (Exp13) @@ -308,19 +308,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp13_metadata.json: catalyst.metal_loading)' - value: 265.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp13_metadata.json: catalyst.particles_mean_diameter)' - value: 3.06 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp13_metadata.json: catalyst.specific_surface_area)' - value: 0.05 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp13_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp14 title: 10 wt% Ni/SiO2 (Exp14) @@ -328,19 +328,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp14_metadata.json: catalyst.metal_loading)' - value: 265.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp14_metadata.json: catalyst.particles_mean_diameter)' - value: 2.81 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp14_metadata.json: catalyst.specific_surface_area)' - value: 0.05 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp14_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp15 title: 20 wt% Ni/Al2O3 (Exp15) @@ -348,15 +348,15 @@ is_about_activity: has_quantitative_attribute: - value: 20.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp15_metadata.json: catalyst.metal_loading)' - value: 750.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp15_metadata.json: catalyst.particles_mean_diameter)' - value: 1.76 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp15_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp16 title: 15 wt% Ni/Al2O3 (Exp16) @@ -364,19 +364,19 @@ is_about_activity: has_quantitative_attribute: - value: 15.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp16_metadata.json: catalyst.metal_loading)' - value: 630.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp16_metadata.json: catalyst.particles_mean_diameter)' - value: 8.72 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp16_metadata.json: catalyst.specific_surface_area)' - value: 0.3 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp16_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp17 title: 10 wt% Ni/MgAl2O4 (Exp17) @@ -384,19 +384,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp17_metadata.json: catalyst.metal_loading)' - value: 335.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp17_metadata.json: catalyst.particles_mean_diameter)' - value: 3.84 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp17_metadata.json: catalyst.specific_surface_area)' - value: 1.2 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp17_metadata.json: catalyst.mass)' used_reactant: - id: coremeta4cat:REAC_2d6m-exeb_CO2 @@ -407,7 +407,7 @@ is_about_activity: has_concentration: - value: 1.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed CO2 mole fraction ranges 1-22.2% across the 8 runs (inlet.mole_fractions.CO2) - id: coremeta4cat:REAC_2d6m-exeb_H2_CO2series title: hydrogen @@ -417,7 +417,7 @@ is_about_activity: has_concentration: - value: 5.1 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed H2 mole fraction ranges 5.1-77.8% across the 8 runs used_reactor: - id: coremeta4cat:REAC_2d6m-exeb_CO2_reactor @@ -468,19 +468,19 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp11_metadata.json: catalyst.metal_loading)' - value: 220.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp11_metadata.json: catalyst.particles_mean_diameter)' - value: 1.826 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp11_metadata.json: catalyst.specific_surface_area)' - value: 0.15 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp11_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp18 title: 5 wt% Ni/SiO2 (Exp18) @@ -488,19 +488,19 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp18_metadata.json: catalyst.metal_loading)' - value: 3000.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp18_metadata.json: catalyst.particles_mean_diameter)' - value: 1.1 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp18_metadata.json: catalyst.specific_surface_area)' - value: 0.18 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp18_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp19 title: 5 wt% Ni/TiO2 (Exp19) @@ -508,19 +508,19 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp19_metadata.json: catalyst.metal_loading)' - value: 630.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp19_metadata.json: catalyst.particles_mean_diameter)' - value: 14.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp19_metadata.json: catalyst.specific_surface_area)' - value: 0.15 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp19_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp20 title: 5 wt% Ni/Al2O3 (Exp20) @@ -528,19 +528,19 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp20_metadata.json: catalyst.metal_loading)' - value: 220.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp20_metadata.json: catalyst.particles_mean_diameter)' - value: 0.897 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp20_metadata.json: catalyst.specific_surface_area)' - value: 0.15 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp20_metadata.json: catalyst.mass)' used_reactant: - id: coremeta4cat:REAC_2d6m-exeb_CO_mixed @@ -551,7 +551,7 @@ is_about_activity: has_concentration: - value: 0.6 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed CO mole fraction; 0.6% in 3 of 4 runs, 6% in Exp18 - id: coremeta4cat:REAC_2d6m-exeb_CO2_mixed title: carbon dioxide @@ -561,7 +561,7 @@ is_about_activity: has_concentration: - value: 6.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed CO2 mole fraction ranges 6-17% across the 4 runs - id: coremeta4cat:REAC_2d6m-exeb_H2_mixed title: hydrogen @@ -571,7 +571,7 @@ is_about_activity: has_concentration: - value: 57.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed H2 mole fraction ranges 57-88% across the 4 runs used_reactor: - id: coremeta4cat:REAC_2d6m-exeb_mixed_reactor diff --git a/docs/assets/examples/CatalysisDataset-32x1-99x6.json b/docs/assets/examples/CatalysisDataset-32x1-99x6.json index 47218c46a..44ace82f0 100644 --- a/docs/assets/examples/CatalysisDataset-32x1-99x6.json +++ b/docs/assets/examples/CatalysisDataset-32x1-99x6.json @@ -474,7 +474,7 @@ { "value": 119.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -488,19 +488,19 @@ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 0.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 118.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -514,19 +514,19 @@ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 116.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -540,19 +540,19 @@ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 2.5, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 105.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -566,19 +566,19 @@ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 3.7, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 112.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -592,19 +592,19 @@ { "value": 1.9, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 4.6, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 108.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -702,7 +702,7 @@ { "value": 126.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -716,19 +716,19 @@ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 1.1, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 118.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -742,19 +742,19 @@ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 2.6, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 98.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -768,19 +768,19 @@ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 4.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 72.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -878,19 +878,19 @@ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 0.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 118.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -904,19 +904,19 @@ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 2.5, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 105.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -930,19 +930,19 @@ { "value": 1.9, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 4.6, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 108.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -1040,19 +1040,19 @@ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 1.1, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 118.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -1066,19 +1066,19 @@ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 2.6, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 98.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] @@ -1092,19 +1092,19 @@ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 4.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 72.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", - "unit": "M2-PER-GM", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] diff --git a/docs/assets/examples/CatalysisDataset-32x1-99x6.ttl b/docs/assets/examples/CatalysisDataset-32x1-99x6.ttl new file mode 100644 index 000000000..508a21c8b --- /dev/null +++ b/docs/assets/examples/CatalysisDataset-32x1-99x6.ttl @@ -0,0 +1,727 @@ +@prefix CHEBI: . +@prefix CHMO: . +@prefix ENM: . +@prefix OBI: . +@prefix RO: . +@prefix RXNO: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix adms: . +@prefix coremeta4cat: . +@prefix dcat: . +@prefix dcterms: . +@prefix foaf: . +@prefix prov: . +@prefix qudt: . +@prefix schema1: . +@prefix skos: . +@prefix xsd: . + +ENM:0000064 a schema1:DefinedTerm ; + schema1:name "BET analysis" . + +CHMO:0000158 a schema1:DefinedTerm ; + schema1:name "powder X-ray diffraction" . + +CHMO:0000267 a schema1:DefinedTerm ; + schema1:name "inductively coupled plasma atomic emission spectroscopy" . + +CHMO:0000630 a schema1:DefinedTerm ; + schema1:name "infrared spectroscopy" . + +CHMO:0000645 a schema1:DefinedTerm ; + schema1:name "diffuse reflectance infrared Fourier transform spectroscopy" . + + a dcterms:LicenseDocument ; + dcterms:title "CC BY 4.0" . + + a dcat:Dataset, + VOC4CAT:0007001, + ; + dcterms:creator [ a foaf:Agent ; + foaf:name "Hanf, Schirin" ], + [ a foaf:Agent ; + foaf:name "Rang, Fabian" ], + [ a foaf:Agent ; + foaf:name "Grunwaldt, Jan-Dierk" ], + [ a foaf:Agent ; + foaf:name "Eggeler, Yolita" ], + [ a foaf:Agent ; + foaf:name "Barth, Simon" ], + [ a foaf:Agent ; + foaf:name "Holtermann, Birger" ] ; + dcterms:description "Catalyst characterization (BET, ICP-AES, PXRD, DRIFT, IR) and catalytic testing data for a series of Pd/P catalysts (nominal 2 wt% Pd, 0-5 wt% P) on Al2O3 and SiO2 supports, investigating how phosphorus modification of the support tunes the Pd-catalyzed selective hydrogenation of cinnamyl alcohol (CAL) and citral. Catalytic performance was screened via Central Composite Design (Al2O3/CAL, 27 runs) and full-factorial designs (SiO2/CAL, Al2O3/citral, SiO2/citral; 9 runs each) varying temperature (30-70 C), pressure (1-9 bar), phosphorus loading, and reaction time. TEM is mentioned in the original repository description but no TEM data files are included in the deposited dataset." ; + dcterms:issued "2026-03-11"^^xsd:date ; + dcterms:publisher [ a foaf:Agent ; + foaf:name "NFDI4Cat Central Data Repository" ] ; + dcterms:subject coremeta4cat:CAT_32x1-99x6_all, + coremeta4cat:REAC_32x1-99x6_CAL_Al2O3, + coremeta4cat:REAC_32x1-99x6_CAL_SiO2, + coremeta4cat:REAC_32x1-99x6_Citral_Al2O3, + coremeta4cat:REAC_32x1-99x6_Citral_SiO2 ; + dcterms:title "Repository landing page", + "Support Engineering with Phosphorus: Tuning the Palladium-Catalyzed Selective Hydrogenation of α,β-Unsaturated Aldehydes" ; + adms:identifier [ a adms:Identifier ; + dcterms:description "Methodology reference cited for the DRIFT pseudo-absorbance conversion (not this dataset's own publication)" ; + skos:notation "doi:10.1021/ac0702802" ], + [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + dcat:distribution [ a dcat:Distribution ; + dcterms:description "Repository landing page providing access to the characterization and catalytic testing data files." ; + dcterms:license ; + dcat:accessURL ] ; + dcat:keyword "Catalysis", + "Chemistry", + "Cinnamyl alcohol", + "Citral", + "Engineering", + "Heterogeneous catalysis", + "Palladium catalyst", + "Phosphorus modification", + "Selective hydrogenation" ; + prov:wasGeneratedBy coremeta4cat:CHAR_32x1-99x6_BET, + coremeta4cat:CHAR_32x1-99x6_DRIFT, + coremeta4cat:CHAR_32x1-99x6_ICPAES, + coremeta4cat:CHAR_32x1-99x6_IR, + coremeta4cat:CHAR_32x1-99x6_PXRD . + +coremeta4cat:CAT_32x1-99x6_all a prov:Entity ; + dcterms:description "Pd catalysts (nominal 2 wt% Pd) with 0-5 wt% nominal phosphorus loading on Al2O3 (6 samples) and SiO2 (4 samples) supports. See used_catalyst under is_about_activity and evaluated_entity under was_generated_by above for per-sample detail (ICP-AES loading, BET surface area)." ; + dcterms:title "10 Pd/P catalyst samples (Al2O3 and SiO2 supports)" . + +coremeta4cat:CHAR_32x1-99x6_BET a ENM:0000064, + "Characterization" ; + dcterms:description "Brunauer-Emmett-Teller specific surface area determination for all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts (0-5 wt% nominal P loading). Surface area ranged 72-126 m2/g, generally decreasing with increasing P loading (bet_results.txt)." ; + dcterms:title "BET surface area analysis (10 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_0P, + coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_2P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_4P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P, + coremeta4cat:CAT_32x1-99x6_SiO2_0P, + coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P, + coremeta4cat:CHAR_32x1-99x6_BET_method ; + prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_BET . + +coremeta4cat:CHAR_32x1-99x6_BET_method a OBI:0000272 ; + dcterms:description "Standard N2 physisorption at liquid-nitrogen temperature (-196C), Brunauer-Emmett-Teller analysis. Adsorbate gas and measurement temperature not explicitly stated in bet_results.txt; assumed standard BET convention." ; + dcterms:title "N2 physisorption BET method" . + +coremeta4cat:CHAR_32x1-99x6_DRIFT a CHMO:0000645, + "Characterization" ; + dcterms:description "Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed at room temperature, for 4 catalysts (Pd/Al2O3, Pd/3P/Al2O3, Pd/SiO2, Pd/3P/SiO2). Spectra converted to pseudo-absorbance (log(1/reflectance)) per Anal. Chem. 2007, 79, 10, 3912-3918 (DOI 10.1021/ac0702802) and baseline-corrected (info_drifts.txt); OriginPro 2023 used for analysis/plotting." ; + dcterms:title "DRIFT CO-adsorption spectroscopy (4 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_0P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_0P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CHAR_32x1-99x6_DRIFT_method ; + prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_DRIFT . + +coremeta4cat:CHAR_32x1-99x6_DRIFT_method a OBI:0000272 ; + dcterms:description "CO adsorption at room temperature; pseudo-absorbance = log(1/reflectance)." ; + dcterms:title "CO-adsorption DRIFT method" . + +coremeta4cat:CHAR_32x1-99x6_ICPAES a CHMO:0000267, + "Characterization" ; + dcterms:description "Inductively coupled plasma atomic emission spectroscopy for bulk Pd and P content of the 8 P-modified catalysts (measured Pd 1.8-2.0 wt%, P 0.8-4.8 wt%, deviating somewhat from nominal loadings; icp_results.txt). P-free reference catalysts (Pd/Al2O3, Pd/SiO2) were not analysed by ICP-AES." ; + dcterms:title "ICP-AES elemental composition analysis (8 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_2P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_4P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P, + coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P, + coremeta4cat:CHAR_32x1-99x6_ICPAES_method ; + prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_ICPAES . + +coremeta4cat:CHAR_32x1-99x6_ICPAES_method a OBI:0000272 ; + dcterms:description "Elements analyzed: Pd, P. Results reported in wt% (icp_results.txt)." ; + dcterms:title "ICP-AES elemental analysis method" . + +coremeta4cat:CHAR_32x1-99x6_IR a CHMO:0000630, + "Characterization" ; + dcterms:description "Infrared spectroscopy of the 6 P-modified catalysts (1, 3, 5 wt% nominal P on Al2O3 and SiO2). Wavenumber range ~400-3599 cm-1, 3319 data points per file, pseudo-absorbance convention consistent with the DRIFT data." ; + dcterms:title "Infrared spectroscopy (6 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P, + coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P, + coremeta4cat:CHAR_32x1-99x6_IR_method ; + prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_IR . + +coremeta4cat:CHAR_32x1-99x6_IR_method a OBI:0000272 ; + dcterms:description "Wavenumber range ~400-3599 cm-1; pseudo-absorbance units." ; + dcterms:title "Infrared spectroscopy method" . + +coremeta4cat:CHAR_32x1-99x6_PXRD a CHMO:0000158, + "Characterization" ; + dcterms:description "Powder X-ray diffraction for phase identification of all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts, plus a P/SiO2 support-only reference sample without Pd (file PXRD_1PSiO2.xy). Two-theta range ~2-92 degrees, step size 0.015 degrees (most files); two files (nominal 5 wt% P samples) cover a shorter range ~2-63.5 degrees." ; + dcterms:title "Powder XRD phase analysis (10 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_0P, + coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_2P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_4P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P, + coremeta4cat:CAT_32x1-99x6_SiO2_0P, + coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P, + coremeta4cat:CHAR_32x1-99x6_PXRD_method ; + prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_PXRD . + +coremeta4cat:CHAR_32x1-99x6_PXRD_method a OBI:0000272 ; + dcterms:description "Two-theta scan, ~2-92 degrees, step size 0.015 degrees. One file (PXRD_1PSiO2.xy) is a Pd-free P/SiO2 support reference; one file (PXRD_Pd5Al2O3.xy) is missing the 'P' in its name but is interpreted as the nominal 5 wt% P/Al2O3 sample based on the file series context (matches ICP sample FR507)." ; + dcterms:title "Powder XRD measurement method" . + +coremeta4cat:DEV_32x1-99x6_BET a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "BET surface area analyser" . + +coremeta4cat:DEV_32x1-99x6_DRIFT a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "FTIR spectrometer with DRIFT accessory" . + +coremeta4cat:DEV_32x1-99x6_ICPAES a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "ICP-AES spectrometer" . + +coremeta4cat:DEV_32x1-99x6_IR a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "FTIR spectrometer" . + +coremeta4cat:DEV_32x1-99x6_PXRD a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "X-ray diffractometer" . + +coremeta4cat:REAC_32x1-99x6_CAL_Al2O3 a coremeta4cat:CatalyticReaction, + VOC4CAT:0000260 ; + RO:0004009 coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2, + coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate ; + RXNO:0000425 coremeta4cat:CAT_32x1-99x6_Al2O3_0P, + coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_2P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_4P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P ; + dcterms:description "Selective hydrogenation of cinnamyl alcohol (CAL) over 6 Pd/P/Al2O3 catalysts (P loading 0-5 wt%, ~2 wt% Pd) in a Central Composite Design (27 runs) exploring temperature, pressure, phosphorus loading, and time. An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL yield of 32/30% (Pd/Al2O3) and 45/42% (Pd/3P/Al2O3). Conversion ranged 6-96%, yield 6-90% across the 27-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_CCD_CAL')." ; + dcterms:title "Selective hydrogenation of cinnamyl alcohol over Pd-P/Al2O3 catalysts" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Minimum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Maximum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "9.0"^^xsd:float ] ; + VOC4CAT:0007009 "selective hydrogenation of cinnamyl alcohol" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "343.15"^^xsd:float ; + coremeta4cat:minValue "303.15"^^xsd:float ] . + +coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2 a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" . + +coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_product_id a OBI:0000272 ; + dcterms:description "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." ; + dcterms:title "Conversion/yield quantification" . + +coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_reactor a VOC4CAT:0007018 ; + dcterms:description "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." ; + dcterms:title "batch pressurized reactor" . + +coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate a CHEBI:15554, + SIO:010411 ; + dcterms:title "cinnamyl alcohol" . + +coremeta4cat:REAC_32x1-99x6_CAL_SiO2 a coremeta4cat:CatalyticReaction, + VOC4CAT:0000260 ; + RO:0004009 coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2, + coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate ; + RXNO:0000425 coremeta4cat:CAT_32x1-99x6_SiO2_0P, + coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P ; + dcterms:description "Selective hydrogenation of cinnamyl alcohol (CAL) over 4 Pd/P/SiO2 catalysts (P loading 0-5 wt%, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL yield of 23/22% (Pd/SiO2) and 78/40% (Pd/3P/SiO2). Conversion ranged 12-100%, yield 9-56% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_CAL')." ; + dcterms:title "Selective hydrogenation of cinnamyl alcohol over Pd-P/SiO2 catalysts" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_CAL_SiO2_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Maximum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "9.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Minimum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] ; + VOC4CAT:0007009 "selective hydrogenation of cinnamyl alcohol" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "343.15"^^xsd:float ; + coremeta4cat:minValue "303.15"^^xsd:float ] . + +coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2 a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" . + +coremeta4cat:REAC_32x1-99x6_CAL_SiO2_product_id a OBI:0000272 ; + dcterms:description "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." ; + dcterms:title "Conversion/yield quantification" . + +coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor a VOC4CAT:0007018 ; + dcterms:description "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." ; + dcterms:title "batch pressurized reactor" . + +coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate a CHEBI:15554, + SIO:010411 ; + dcterms:title "cinnamyl alcohol" . + +coremeta4cat:REAC_32x1-99x6_Citral_Al2O3 a coremeta4cat:CatalyticReaction, + VOC4CAT:0000260 ; + RO:0004009 coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2, + coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate ; + RXNO:0000425 coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P ; + dcterms:description "Selective hydrogenation of citral over 3 Pd/P/Al2O3 catalysts (1, 3, 5 wt% nominal P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. Conversion ranged 15-85%, yield 15-65% across the 9-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_FF_Citral')." ; + dcterms:title "Selective hydrogenation of citral over Pd-P/Al2O3 catalysts" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Maximum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "9.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Minimum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] ; + VOC4CAT:0007009 "selective hydrogenation of citral" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "343.15"^^xsd:float ; + coremeta4cat:minValue "303.15"^^xsd:float ] . + +coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2 a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" . + +coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id a OBI:0000272 ; + dcterms:description "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." ; + dcterms:title "Conversion/yield quantification" . + +coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor a VOC4CAT:0007018 ; + dcterms:description "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." ; + dcterms:title "batch pressurized reactor" . + +coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate a CHEBI:29085, + SIO:010411 ; + dcterms:title "citral" . + +coremeta4cat:REAC_32x1-99x6_Citral_SiO2 a coremeta4cat:CatalyticReaction, + VOC4CAT:0000260 ; + RO:0004009 coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2, + coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate ; + RXNO:0000425 coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P ; + dcterms:description "Selective hydrogenation of citral over 3 Pd/P/SiO2 catalysts (1, 3, 5 wt% nominal P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. Conversion ranged 11-100%, yield 11-84% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_Citral')." ; + dcterms:title "Selective hydrogenation of citral over Pd-P/SiO2 catalysts" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Maximum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "9.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Minimum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] ; + VOC4CAT:0007009 "selective hydrogenation of citral" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "343.15"^^xsd:float ; + coremeta4cat:minValue "303.15"^^xsd:float ] . + +coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2 a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" . + +coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id a OBI:0000272 ; + dcterms:description "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." ; + dcterms:title "Conversion/yield quantification" . + +coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor a VOC4CAT:0007018 ; + dcterms:description "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." ; + dcterms:title "batch pressurized reactor" . + +coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate a CHEBI:29085, + SIO:010411 ; + dcterms:title "citral" . + +CHEBI:15554 a schema1:DefinedTerm ; + schema1:name "cinnamyl alcohol" . + +CHEBI:29085 a schema1:DefinedTerm ; + schema1:name "citral" . + +CHEBI:18276 a schema1:DefinedTerm ; + schema1:name "molecular hydrogen" . + +coremeta4cat:CAT_32x1-99x6_Al2O3_0P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, unmodified (P-free) reference catalyst", + "Pd on Al2O3, P-free reference" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "119.0"^^xsd:float ] ; + dcterms:title "Pd/Al2O3" ; + SIO:000008 . + +coremeta4cat:CAT_32x1-99x6_Al2O3_2P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, nominal 2 wt% P (phosphorus modifier)", + "Pd on Al2O3, nominal 2 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "116.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ] ; + dcterms:title "Pd/2P/Al2O3", + "Pd/2P/Al2O3 (nominal 2 wt% P)" ; + SIO:000008 . + +coremeta4cat:CAT_32x1-99x6_Al2O3_4P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, nominal 4 wt% P (phosphorus modifier)", + "Pd on Al2O3, nominal 4 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "3.7"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "112.0"^^xsd:float ] ; + dcterms:title "Pd/4P/Al2O3", + "Pd/4P/Al2O3 (nominal 4 wt% P)" ; + SIO:000008 . + +coremeta4cat:CAT_32x1-99x6_SiO2_0P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on SiO2 support, unmodified (P-free) reference catalyst", + "Pd on SiO2, P-free reference" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "126.0"^^xsd:float ] ; + dcterms:title "Pd/SiO2" ; + SIO:000008 . + +VOC4CAT:0000260 a schema1:DefinedTerm ; + schema1:name "hydrogenation" . + +VOC4CAT:0007001 a schema1:DefinedTerm ; + schema1:name "heterogeneous catalysis" . + +coremeta4cat:CAT_32x1-99x6_Al2O3_1P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier)", + "Pd on Al2O3, nominal 1 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "118.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "118.0"^^xsd:float ] ; + dcterms:title "Pd/1P/Al2O3", + "Pd/1P/Al2O3 (nominal 1 wt% P)" ; + SIO:000008 . + +coremeta4cat:CAT_32x1-99x6_Al2O3_5P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier)", + "Pd on Al2O3, nominal 5 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "4.6"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.9"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.9"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "108.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "4.6"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "108.0"^^xsd:float ] ; + dcterms:title "Pd/5P/Al2O3", + "Pd/5P/Al2O3 (nominal 5 wt% P)" ; + SIO:000008 . + +coremeta4cat:CAT_32x1-99x6_SiO2_1P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier)", + "Pd on SiO2, nominal 1 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "118.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.1"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "118.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.1"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ] ; + dcterms:title "Pd/1P/SiO2", + "Pd/1P/SiO2 (nominal 1 wt% P)" ; + SIO:000008 . + +coremeta4cat:CAT_32x1-99x6_SiO2_5P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier)", + "Pd on SiO2, nominal 5 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "4.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "72.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "72.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "4.8"^^xsd:float ] ; + dcterms:title "Pd/5P/SiO2", + "Pd/5P/SiO2 (nominal 5 wt% P)" ; + SIO:000008 . + +coremeta4cat:CAT_32x1-99x6_Al2O3_3P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier)", + "Pd on Al2O3, nominal 3 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.5"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.5"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "105.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "105.0"^^xsd:float ] ; + dcterms:title "Pd/3P/Al2O3", + "Pd/3P/Al2O3 (nominal 3 wt% P)" ; + SIO:000008 . + +coremeta4cat:CAT_32x1-99x6_SiO2_3P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier)", + "Pd on SiO2, nominal 3 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "98.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.6"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.6"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "98.0"^^xsd:float ] ; + dcterms:title "Pd/3P/SiO2", + "Pd/3P/SiO2 (nominal 3 wt% P)" ; + SIO:000008 . + diff --git a/docs/assets/examples/CatalysisDataset-32x1-99x6.yaml b/docs/assets/examples/CatalysisDataset-32x1-99x6.yaml index 79734b29e..28edac405 100644 --- a/docs/assets/examples/CatalysisDataset-32x1-99x6.yaml +++ b/docs/assets/examples/CatalysisDataset-32x1-99x6.yaml @@ -314,7 +314,7 @@ is_about_activity: has_quantitative_attribute: - value: 119.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P title: Pd/1P/Al2O3 (nominal 1 wt% P) @@ -323,15 +323,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 0.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 118.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P title: Pd/2P/Al2O3 (nominal 2 wt% P) @@ -340,15 +340,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 116.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P title: Pd/3P/Al2O3 (nominal 3 wt% P) @@ -357,15 +357,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 2.5 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 105.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P title: Pd/4P/Al2O3 (nominal 4 wt% P) @@ -374,15 +374,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 3.7 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 112.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P title: Pd/5P/Al2O3 (nominal 5 wt% P) @@ -391,15 +391,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.9 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 4.6 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 108.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) used_reactant: - id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate @@ -467,7 +467,7 @@ is_about_activity: has_quantitative_attribute: - value: 126.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P title: Pd/1P/SiO2 (nominal 1 wt% P) @@ -476,15 +476,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 1.1 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 118.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P title: Pd/3P/SiO2 (nominal 3 wt% P) @@ -493,15 +493,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 2.6 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 98.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P title: Pd/5P/SiO2 (nominal 5 wt% P) @@ -510,15 +510,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 4.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 72.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) used_reactant: - id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate @@ -584,15 +584,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 0.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 118.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P title: Pd/3P/Al2O3 (nominal 3 wt% P) @@ -601,15 +601,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 2.5 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 105.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P title: Pd/5P/Al2O3 (nominal 5 wt% P) @@ -618,15 +618,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.9 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 4.6 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 108.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) used_reactant: - id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate @@ -692,15 +692,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 1.1 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 118.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P title: Pd/3P/SiO2 (nominal 3 wt% P) @@ -709,15 +709,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 2.6 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 98.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P title: Pd/5P/SiO2 (nominal 5 wt% P) @@ -726,15 +726,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 4.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 72.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) used_reactant: - id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate diff --git a/docs/assets/examples/CatalysisDataset-arp5-s69r.json b/docs/assets/examples/CatalysisDataset-arp5-s69r.json index cdcfe1f88..ee9736e4a 100644 --- a/docs/assets/examples/CatalysisDataset-arp5-s69r.json +++ b/docs/assets/examples/CatalysisDataset-arp5-s69r.json @@ -358,13 +358,13 @@ { "value": 5.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Pd loading (Overview Reaction Description-2.txt)" }, { "value": 0.01, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst mass used per batch test" } ] @@ -456,13 +456,13 @@ { "value": 5.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Pd loading (Overview Reaction Description-2.txt)" }, { "value": 0.01, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst mass used per batch test" } ] @@ -476,13 +476,13 @@ { "value": 5.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Pd loading (Overview Reaction Description-2.txt)" }, { "value": 0.01, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst mass used per batch test" } ] @@ -581,13 +581,13 @@ { "value": 5.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", - "unit": "PERCENT", + "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "Pd loading (Overview Reaction Description-2.txt)" }, { "value": 0.01, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", - "unit": "GM", + "unit": "https://qudt.org/vocab/unit/GM", "description": "Catalyst mass used per batch test" } ] diff --git a/docs/assets/examples/CatalysisDataset-arp5-s69r.ttl b/docs/assets/examples/CatalysisDataset-arp5-s69r.ttl new file mode 100644 index 000000000..e0e78d384 --- /dev/null +++ b/docs/assets/examples/CatalysisDataset-arp5-s69r.ttl @@ -0,0 +1,389 @@ +@prefix CHEBI: . +@prefix CHMO: . +@prefix OBI: . +@prefix RO: . +@prefix RXNO: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix adms: . +@prefix coremeta4cat: . +@prefix dcat: . +@prefix dcterms: . +@prefix foaf: . +@prefix prov: . +@prefix qudt: . +@prefix schema1: . +@prefix skos: . +@prefix xsd: . + +CHEBI:17245 a schema1:DefinedTerm ; + schema1:name "carbon monoxide" . + +CHMO:0000158 a schema1:DefinedTerm ; + schema1:name "powder X-ray diffraction" . + +CHMO:0000404 a schema1:DefinedTerm ; + schema1:name "X-ray photoelectron spectroscopy" . + +CHMO:0000645 a schema1:DefinedTerm ; + schema1:name "diffuse reflectance infrared Fourier transform spectroscopy" . + + a dcterms:LicenseDocument ; + dcterms:title "CC BY 4.0" . + + a dcat:Dataset, + VOC4CAT:0007001, + ; + dcterms:creator [ a foaf:Agent ; + foaf:name "Gross, Silvia" ], + [ a foaf:Agent ; + foaf:name "Jung, Felix" ], + [ a foaf:Agent ; + foaf:name "Schunk, Stephan A." ], + [ a foaf:Agent ; + foaf:name "Barth, Simon" ], + [ a foaf:Agent ; + foaf:name "Hanf, Schirin" ], + [ a foaf:Agent ; + foaf:name "Grunwaldt, Jan-Dierk" ], + [ a foaf:Agent ; + foaf:name "Neyyathala, Arjun" ], + [ a foaf:Agent ; + foaf:name "Feldmann, Claus" ], + [ a foaf:Agent ; + foaf:name "Jevtovik, Ivana" ], + [ a foaf:Agent ; + foaf:name "Dolcet, Paolo" ] ; + dcterms:description "Catalyst characterization (PXRD, DRIFT, CO chemisorption, XPS, STEM) and catalytic testing data for Pd3P/SiO2 (a phosphorus-modified palladium phosphide catalyst, internal code ARNE01) compared against an unmodified Pd/SiO2 reference (ARNE02), for Pd-catalyzed carbonylation reactions of aryl iodides. 31 batch reactor runs span three reaction types: alkoxycarbonylation (27 runs; mainly iodobenzene + ethanol -> ethyl benzoate, exploring reaction time, base, temperature, and substrate/nucleophile scope), phenoxycarbonylation (1 run, phenol nucleophile), and aminocarbonylation (3 runs, aniline nucleophile, 100-140 C). PXRD additionally covers two further Pd3P/SiO2 loading variants (1 wt% and 10 wt% Pd), and STEM additionally covers a recycled/spent Pd3P/SiO2 sample recovered after catalytic testing; STEM method details are documented but no STEM image/data files are included in the deposited dataset." ; + dcterms:publisher [ a foaf:Agent ; + foaf:name "NFDI4Cat Central Data Repository" ] ; + dcterms:subject coremeta4cat:CAT_arp5-s69r_all, + coremeta4cat:REAC_arp5-s69r_Aminocarbonylation, + coremeta4cat:REAC_arp5-s69r_Carbonylation, + coremeta4cat:REAC_arp5-s69r_Phenoxycarbonylation ; + dcterms:title "Carbonylation catalysis of aryl halides through active-site engineering", + "Repository landing page" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + dcat:distribution [ a dcat:Distribution ; + dcterms:description "Repository landing page providing access to the characterization and catalytic testing data files." ; + dcterms:license ; + dcat:accessURL ] ; + dcat:keyword "Active-site engineering", + "Carbonylation", + "Catalysis", + "Chemistry", + "Heterogeneous catalysis", + "Palladium catalyst", + "Palladium phosphide" ; + prov:wasGeneratedBy coremeta4cat:CHAR_arp5-s69r_COChemisorption, + coremeta4cat:CHAR_arp5-s69r_DRIFT, + coremeta4cat:CHAR_arp5-s69r_PXRD, + coremeta4cat:CHAR_arp5-s69r_STEM, + coremeta4cat:CHAR_arp5-s69r_XPS . + +coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_10wt a prov:Entity ; + dcterms:description "Higher-loading Pd3P/SiO2 variant, PXRD-only sample." ; + dcterms:title "Pd3P/SiO2 (10 wt% Pd)" . + +coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_1wt a prov:Entity ; + dcterms:description "Lower-loading Pd3P/SiO2 variant, PXRD-only sample." ; + dcterms:title "Pd3P/SiO2 (1 wt% Pd)" . + +coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt_recycled a prov:Entity ; + dcterms:description "Spent Pd3P/SiO2 catalyst recovered after catalytic testing, examined by STEM for post-reaction stability." ; + dcterms:title "Pd3P/SiO2 (5 wt% Pd, recycled, ARNE03)" . + +coremeta4cat:CAT_arp5-s69r_all a prov:Entity ; + dcterms:description "Palladium phosphide (Pd3P) and unmodified palladium catalysts supported on silica (5 wt% Pd, plus 1 and 10 wt% Pd3P loading variants characterized by PXRD only, and a recycled/spent Pd3P/SiO2 sample characterized by STEM only). See used_catalyst under is_about_activity and evaluated_entity under was_generated_by above for per-sample detail." ; + dcterms:title "Pd3P/SiO2 and Pd/SiO2 catalyst samples" . + +coremeta4cat:CHAR_arp5-s69r_COChemisorption a "Characterization" ; + dcterms:description "Pulse CO chemisorption at room temperature (25 C) for Pd3P/SiO2 and Pd/SiO2 (2 replicate runs each), used to determine active surface Pd site density / dispersion by comparing CO uptake between the phosphide and the unmodified reference catalyst." ; + dcterms:title "CO chemisorption analysis (2 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:used coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt, + coremeta4cat:CHAR_arp5-s69r_COChemisorption_method ; + prov:wasAssociatedWith coremeta4cat:DEV_arp5-s69r_COChemisorption . + +coremeta4cat:CHAR_arp5-s69r_COChemisorption_method a OBI:0000272 ; + dcterms:description "CO pulses at room temperature; peak areas integrated to determine total CO uptake." ; + dcterms:title "Pulse CO chemisorption method" . + +coremeta4cat:CHAR_arp5-s69r_DRIFT a CHMO:0000645, + "Characterization" ; + dcterms:description "Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed on Pd3P/SiO2 and Pd/SiO2, at 30 C and 100 C (4 spectra total). Atmosphere: 4000 ppm CO, balance Ar, 50 mL/min flow; Ar flush between measurements. Sample: 50 mg, 100-200 micron sieve fraction, in a Harrick in-situ cell with CaF2 windows." ; + dcterms:title "DRIFT CO-adsorption spectroscopy (2 catalysts, 2 temperatures)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:used coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt, + coremeta4cat:CHAR_arp5-s69r_DRIFT_method ; + prov:wasAssociatedWith coremeta4cat:DEV_arp5-s69r_DRIFT . + +coremeta4cat:CHAR_arp5-s69r_DRIFT_method a OBI:0000272 ; + dcterms:description "Reflectance mode; scanner velocity 20 kHz; aperture 6 mm; MIR source, KBr beamsplitter." ; + dcterms:title "CO-adsorption DRIFT method" . + +coremeta4cat:CHAR_arp5-s69r_PXRD a CHMO:0000158, + "Characterization" ; + dcterms:description "Powder X-ray diffraction for phase identification of Pd/SiO2 (5 wt%, ARNE01/ICSD 85525=Pd3P phase reference, ARNE02/ICSD 52251=Pd phase reference) and two further Pd3P/SiO2 loading variants (1 wt% and 10 wt%), transmission geometry, 2theta 2-90 degrees, ~80 min total measurement per sample." ; + dcterms:title "Powder XRD phase analysis (4 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:used coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_10wt, + coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_1wt, + coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt, + coremeta4cat:CHAR_arp5-s69r_PXRD_method ; + prov:wasAssociatedWith coremeta4cat:DEV_arp5-s69r_PXRD . + +coremeta4cat:CHAR_arp5-s69r_PXRD_method a OBI:0000272 ; + dcterms:description "Transmission geometry, air atmosphere, ambient temperature; software INSTPAR." ; + dcterms:title "Powder XRD measurement method" . + +coremeta4cat:CHAR_arp5-s69r_STEM a VOC4CAT:0000078, + "Characterization" ; + dcterms:description "Transmission electron microscopy (HRTEM), scanning TEM (HAADF-STEM), and STEM-EDX elemental mapping of Pd3P/SiO2 (ARNE01), Pd/SiO2 (ARNE02), and a recycled/spent Pd3P/SiO2 sample recovered after catalytic testing (ARNE03), for particle size distribution, chemical composition, and crystal structure. Note: STEM-Meta-2.txt documents the method in detail but no image/data files for this technique are included in the deposited dataset." ; + dcterms:title "STEM/TEM imaging and EDX mapping (3 catalyst samples)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:used coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt_recycled, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt, + coremeta4cat:CHAR_arp5-s69r_STEM_method ; + prov:wasAssociatedWith coremeta4cat:DEV_arp5-s69r_STEM . + +coremeta4cat:CHAR_arp5-s69r_STEM_method a OBI:0000272 ; + dcterms:description "HRTEM (Digital Micrograph/Gatan) and HAADF-STEM/STEM-EDXS (TEM Imaging and Microscopy/FEI, Esprit/Bruker); Cliff-Lorimer quantification for EDXS." ; + dcterms:title "STEM/TEM imaging and EDX mapping method" . + +coremeta4cat:CHAR_arp5-s69r_XPS a CHMO:0000404, + "Characterization" ; + dcterms:description "XPS binding energy scans of the Pd 3d core level for Pd/SiO2 and Pd3P/SiO2, and the P 2p core level for Pd3P/SiO2, to compare Pd electronic structure/oxidation state between the phosphide and the unmodified reference catalyst." ; + dcterms:title "X-ray photoelectron spectroscopy (2 catalysts, Pd 3d and P 2p)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:used coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt, + coremeta4cat:CHAR_arp5-s69r_XPS_method ; + prov:wasAssociatedWith coremeta4cat:DEV_arp5-s69r_XPS . + +coremeta4cat:CHAR_arp5-s69r_XPS_method a OBI:0000272 ; + dcterms:description "Pd 3d scans for both catalysts; P 2p scan additionally for Pd3P/SiO2." ; + dcterms:title "XPS core-level measurement method" . + +coremeta4cat:DEV_arp5-s69r_COChemisorption a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "Pulse chemisorption analyser" . + +coremeta4cat:DEV_arp5-s69r_DRIFT a prov:Agent ; + dcterms:description "VERTEX 70 FTIR spectrometer (Bruker) equipped with Praying Mantis diffuse reflection optics (Harrick) and a liquid-nitrogen-cooled mercury cadmium telluride (MCT) detector." ; + dcterms:title "VERTEX 70 FTIR spectrometer (Bruker)" . + +coremeta4cat:DEV_arp5-s69r_PXRD a prov:Agent ; + dcterms:description "Stoe STADI-MP powder diffractometer, Cu X-ray source (lambda=1.54178 A), Ge monochromator." ; + dcterms:title "Stoe STADI-MP diffractometer" . + +coremeta4cat:DEV_arp5-s69r_STEM a prov:Agent ; + dcterms:description "FEI/Thermo Fisher Osiris ChemiSTEM, combined TEM and STEM with ChemiSTEM EDX detector, Schottky field emission gun, 200 kV high tension, magnification 160-800 kx." ; + dcterms:title "FEI Osiris ChemiSTEM" . + +coremeta4cat:DEV_arp5-s69r_XPS a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "XPS spectrometer" . + +coremeta4cat:REAC_arp5-s69r_Amino_aniline a SIO:010411 ; + dcterms:title "aniline" . + +coremeta4cat:REAC_arp5-s69r_Amino_iodobenzene a SIO:010411 ; + dcterms:title "iodobenzene" . + +coremeta4cat:REAC_arp5-s69r_Amino_product_id a OBI:0000272 ; + dcterms:description "Gas chromatography-mass spectrometry with n-decane internal standard." ; + dcterms:title "GC-MS product quantification" . + +coremeta4cat:REAC_arp5-s69r_Aminocarbonylation a coremeta4cat:CatalyticReaction, + VOC4CAT:0000247 ; + RO:0004009 coremeta4cat:REAC_arp5-s69r_Amino_aniline, + coremeta4cat:REAC_arp5-s69r_Amino_iodobenzene, + coremeta4cat:REAC_arp5-s69r_CO ; + RXNO:0000425 coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt ; + dcterms:description "Pd-catalyzed aminocarbonylation of iodobenzene with aniline as the nucleophile (in toluene, triethylamine base) to form benzanilide, over Pd3P/SiO2. 3 runs at 100, 120, and 140 C (5 h, CO 10 bar); yield/conversion increased with temperature from 10% to 78%." ; + dcterms:title "Aminocarbonylation of iodobenzene over Pd3P/SiO2 (3 runs)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_arp5-s69r_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_arp5-s69r_Amino_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Initial CO pressure, constant across the 3 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "10.0"^^xsd:float ] ; + VOC4CAT:0007009 "Pd-catalyzed aminocarbonylation of iodobenzene" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "100-140 C across the 3 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "413.15"^^xsd:float ; + coremeta4cat:minValue "373.15"^^xsd:float ] . + +coremeta4cat:REAC_arp5-s69r_Carbonylation a coremeta4cat:CatalyticReaction, + VOC4CAT:0000247 ; + RO:0004009 coremeta4cat:REAC_arp5-s69r_CO, + coremeta4cat:REAC_arp5-s69r_Carbonylation_alcohol, + coremeta4cat:REAC_arp5-s69r_Carbonylation_base, + coremeta4cat:REAC_arp5-s69r_Carbonylation_substrate ; + RXNO:0000425 coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt ; + dcterms:description "Pd-catalyzed alkoxycarbonylation (CO insertion + alcohol trapping) of aryl iodides to form aryl esters, mainly iodobenzene + ethanol -> ethyl benzoate. 24 runs used Pd3P/SiO2 (ARNE01), exploring reaction time (5 min - 3 h, series A), base screening (triethylamine, sodium acetate, potassium hydroxide, potassium carbonate, or no base, series B), temperature-time kinetics grid (60-80 C x 0.5-1 h, series k), and substrate/nucleophile scope (methanol, isopropanol, and aryl iodide substrates bromoiodobenzene/iodotoluene/iodoanisole, series S1-S5). 3 further runs (series C) repeated the time-course on Pd/SiO2 (ARNE02, P-free reference) for comparison. Conversion/yield ranged 7-100% across all 27 runs. Batch reactor, CO 6 bar, ethanol solvent (except S1 methanol, S2 isopropanol)." ; + dcterms:title "Alkoxycarbonylation of aryl iodides over Pd3P/SiO2 and Pd/SiO2 (27 runs)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_arp5-s69r_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_arp5-s69r_Carbonylation_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Initial CO pressure, constant across all 27 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "6.0"^^xsd:float ] ; + VOC4CAT:0007009 "Pd-catalyzed alkoxycarbonylation of aryl iodides" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "60-100 C across the 27 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "373.15"^^xsd:float ; + coremeta4cat:minValue "333.15"^^xsd:float ] . + +coremeta4cat:REAC_arp5-s69r_Carbonylation_alcohol a SIO:010411 ; + dcterms:description "Ethanol in most runs (also the reaction solvent); methanol (S1) and isopropanol (S2) in the nucleophile-scope runs." ; + dcterms:title "alcohol nucleophile" . + +coremeta4cat:REAC_arp5-s69r_Carbonylation_base a SIO:010411 ; + dcterms:description "Triethylamine in most runs; sodium acetate, potassium hydroxide, potassium carbonate, or no base in the base-screening runs (series B)." ; + dcterms:title "base" . + +coremeta4cat:REAC_arp5-s69r_Carbonylation_product_id a OBI:0000272 ; + dcterms:description "Gas chromatography-mass spectrometry with n-decane internal standard; conversion/yield/selectivity computed from GC-MS peak areas." ; + dcterms:title "GC-MS product quantification" . + +coremeta4cat:REAC_arp5-s69r_Carbonylation_substrate a SIO:010411 ; + dcterms:description "Iodobenzene in most runs; bromoiodobenzene (S3), iodotoluene (S4), and iodoanisole (S5) in the substrate-scope runs." ; + dcterms:title "aryl iodide substrate" . + +coremeta4cat:REAC_arp5-s69r_Phenoxy_iodobenzene a SIO:010411 ; + dcterms:title "iodobenzene" . + +coremeta4cat:REAC_arp5-s69r_Phenoxy_phenol a SIO:010411 ; + dcterms:title "phenol" . + +coremeta4cat:REAC_arp5-s69r_Phenoxy_product_id a OBI:0000272 ; + dcterms:description "Gas chromatography-mass spectrometry with n-decane internal standard." ; + dcterms:title "GC-MS product quantification" . + +coremeta4cat:REAC_arp5-s69r_Phenoxycarbonylation a coremeta4cat:CatalyticReaction, + VOC4CAT:0000247 ; + RO:0004009 coremeta4cat:REAC_arp5-s69r_CO, + coremeta4cat:REAC_arp5-s69r_Phenoxy_iodobenzene, + coremeta4cat:REAC_arp5-s69r_Phenoxy_phenol ; + RXNO:0000425 coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt ; + dcterms:description "Pd-catalyzed phenoxycarbonylation of iodobenzene with phenol as the nucleophile (in toluene, triethylamine base) to form phenyl benzoate, over Pd3P/SiO2. Single run: 100 C, 7 h, CO 6 bar, yield/conversion 30%." ; + dcterms:title "Phenoxycarbonylation of iodobenzene over Pd3P/SiO2 (1 run)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_arp5-s69r_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_arp5-s69r_Phenoxy_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Initial CO pressure" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "6.0"^^xsd:float ] ; + VOC4CAT:0007009 "Pd-catalyzed phenoxycarbonylation of iodobenzene" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "100 C, single run" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "373.15"^^xsd:float ; + coremeta4cat:minValue "373.15"^^xsd:float ] . + +VOC4CAT:0000078 a schema1:DefinedTerm ; + schema1:name "transmission electron microscopy" . + +coremeta4cat:REAC_arp5-s69r_CO a CHEBI:17245, + SIO:010411 ; + dcterms:title "carbon monoxide" . + +coremeta4cat:REAC_arp5-s69r_reactor a VOC4CAT:0007018 ; + dcterms:description "Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating." ; + dcterms:title "Parr 5500 series compact reactor" . + +VOC4CAT:0000247 a schema1:DefinedTerm ; + schema1:name "carbonylation" . + +VOC4CAT:0007001 a schema1:DefinedTerm ; + schema1:name "heterogeneous catalysis" . + +coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt a SIO:010344, + prov:Entity ; + dcterms:description "See CatalyticReaction files for full detail.", + "Unmodified (phosphorus-free) palladium nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading -- reference catalyst for comparison against the Pd3P phosphide." ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Catalyst mass used per batch test" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.01"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Pd loading (Overview Reaction Description-2.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.0"^^xsd:float ] ; + dcterms:title "Pd/SiO2 (5 wt% Pd, ARNE02)", + "Pd/SiO2 (5 wt% Pd, internal code ARNE02)" ; + SIO:000008 . + +coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt a SIO:010344, + prov:Entity ; + dcterms:description "Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading.", + "See CatalyticReaction files for full detail." ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Pd loading (Overview Reaction Description-2.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Pd loading (Overview Reaction Description-2.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst mass used per batch test" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.01"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Pd loading (Overview Reaction Description-2.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst mass used per batch test" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.01"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst mass used per batch test" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.01"^^xsd:float ] ; + dcterms:title "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "Pd3P/SiO2 (5 wt% Pd, internal code ARNE01)" ; + SIO:000008 . + diff --git a/docs/assets/examples/CatalysisDataset-arp5-s69r.yaml b/docs/assets/examples/CatalysisDataset-arp5-s69r.yaml index 1245e9488..f6593e85d 100644 --- a/docs/assets/examples/CatalysisDataset-arp5-s69r.yaml +++ b/docs/assets/examples/CatalysisDataset-arp5-s69r.yaml @@ -238,11 +238,11 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Pd loading (Overview Reaction Description-2.txt) - value: 0.01 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: Catalyst mass used per batch test used_reactant: - id: coremeta4cat:REAC_arp5-s69r_CO @@ -306,11 +306,11 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Pd loading (Overview Reaction Description-2.txt) - value: 0.01 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: Catalyst mass used per batch test - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt title: Pd/SiO2 (5 wt% Pd, internal code ARNE02) @@ -320,11 +320,11 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Pd loading (Overview Reaction Description-2.txt) - value: 0.01 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: Catalyst mass used per batch test used_reactant: - id: coremeta4cat:REAC_arp5-s69r_CO @@ -392,11 +392,11 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Pd loading (Overview Reaction Description-2.txt) - value: 0.01 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: Catalyst mass used per batch test used_reactant: - id: coremeta4cat:REAC_arp5-s69r_CO diff --git a/docs/assets/metadata_characterization_hierarchy.html b/docs/assets/metadata_characterization_hierarchy.html index 1c1897488..c00c53c5e 100644 --- a/docs/assets/metadata_characterization_hierarchy.html +++ b/docs/assets/metadata_characterization_hierarchy.html @@ -18,7 +18,7 @@
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diff --git a/docs/assets/metadata_coremeta4cat_overview.html b/docs/assets/metadata_coremeta4cat_overview.html index 2d152d708..e55d5b477 100644 --- a/docs/assets/metadata_coremeta4cat_overview.html +++ b/docs/assets/metadata_coremeta4cat_overview.html @@ -19,7 +19,7 @@
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diff --git a/docs/assets/metadata_reaction_hierarchy.html b/docs/assets/metadata_reaction_hierarchy.html index f506e87ed..9022960d5 100644 --- a/docs/assets/metadata_reaction_hierarchy.html +++ b/docs/assets/metadata_reaction_hierarchy.html @@ -18,7 +18,7 @@
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diff --git a/docs/assets/metadata_simulation_hierarchy.html b/docs/assets/metadata_simulation_hierarchy.html index e852165c2..fe1a38850 100644 --- a/docs/assets/metadata_simulation_hierarchy.html +++ b/docs/assets/metadata_simulation_hierarchy.html @@ -18,7 +18,7 @@
-
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diff --git a/docs/assets/metadata_synthesis_hierarchy.html b/docs/assets/metadata_synthesis_hierarchy.html index 2bfbd3621..f4cc944d0 100644 --- a/docs/assets/metadata_synthesis_hierarchy.html +++ b/docs/assets/metadata_synthesis_hierarchy.html @@ -18,7 +18,7 @@
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diff --git a/docs/schema/coremeta4cat.yaml b/docs/schema/coremeta4cat.yaml index bb6b147cf..bee23d8a0 100644 --- a/docs/schema/coremeta4cat.yaml +++ b/docs/schema/coremeta4cat.yaml @@ -104,6 +104,39 @@ prefixes: NCIT: prefix_prefix: NCIT prefix_reference: http://purl.obolibrary.org/obo/NCIT_ + CHMO: + prefix_prefix: CHMO + prefix_reference: http://purl.obolibrary.org/obo/CHMO_ + ENM: + prefix_prefix: ENM + prefix_reference: http://purl.enanomapper.org/onto/ + CHEBI: + prefix_prefix: CHEBI + prefix_reference: http://purl.obolibrary.org/obo/CHEBI_ + RO: + prefix_prefix: RO + prefix_reference: http://purl.obolibrary.org/obo/RO_ + RXNO: + prefix_prefix: RXNO + prefix_reference: http://purl.obolibrary.org/obo/RXNO_ + qudt: + prefix_prefix: qudt + prefix_reference: http://qudt.org/schema/qudt/ + schema: + prefix_prefix: schema + prefix_reference: http://schema.org/ + skos: + prefix_prefix: skos + prefix_reference: http://www.w3.org/2004/02/skos/core# + foaf: + prefix_prefix: foaf + prefix_reference: http://xmlns.com/foaf/0.1/ + adms: + prefix_prefix: adms + prefix_reference: http://www.w3.org/ns/adms# + hdl: + prefix_prefix: hdl + prefix_reference: https://hdl.handle.net/ default_prefix: coremeta4cat default_range: string subsets: @@ -19642,7 +19675,7 @@ classes: class_uri: qudt:Quantity metamodel_version: 1.7.0 source_file: coremeta4cat.yaml -source_file_date: '2026-07-14T15:00:37' -source_file_size: 7440 -generation_date: '2026-07-14T15:05:01' +source_file_date: '2026-07-14T17:22:30' +source_file_size: 7882 +generation_date: '2026-07-14T17:23:49' diff --git a/docs/working-with-data.md b/docs/working-with-data.md index 6a104d219..353127bda 100644 --- a/docs/working-with-data.md +++ b/docs/working-with-data.md @@ -46,16 +46,21 @@ The CoreMeta4Cat record groups this into: Grouping by reaction type and technique, rather than writing one entry per catalyst, keeps the record's length proportional to how the underlying study is actually organised — 4 pieces instead of 16. --- @@ -77,16 +82,21 @@ The CoreMeta4Cat record groups this into: - **4 `CatalyticReaction`s** (`is_about_activity`) — one per substrate/support combination (cinnamyl alcohol × Al₂O₃, cinnamyl alcohol × SiO₂, citral × Al₂O₃, citral × SiO₂). --- @@ -108,16 +118,21 @@ The CoreMeta4Cat record groups this into: - **3 `CatalyticReaction`s** (`is_about_activity`) — one per reaction type (alkoxycarbonylation, phenoxycarbonylation, aminocarbonylation). --- diff --git a/examples/output/CatalysisDataset-001.json b/examples/output/CatalysisDataset-001.json new file mode 100644 index 000000000..da3dfe08e --- /dev/null +++ b/examples/output/CatalysisDataset-001.json @@ -0,0 +1,108 @@ +{ + "id": "coremeta4cat:DS_001_MeOH_synthesis_CuZnO", + "description": [ + "Dataset covering preparation of Cu/ZnO/Al2O3 methanol synthesis catalyst by incipient wetness impregnation and catalytic performance in CO2 hydrogenation at 50 bar, 200-300 deg C." + ], + "title": [ + "Methanol synthesis over Cu/ZnO/Al2O3: synthesis and catalytic performance dataset" + ], + "was_generated_by": [ + { + "id": "coremeta4cat:SYNTH_001_Pt_Al2O3", + "had_input_entity": [ + { + "id": "coremeta4cat:PREC_001_H2PtCl6", + "title": "chloroplatinic acid hexahydrate", + "precursor_quantity": [ + { + "value": 0.0485, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "https://qudt.org/vocab/unit/GM" + } + ] + } + ], + "realized_plan": { + "title": "incipient wetness impregnation", + "description": "incipient_wetness, 25 deg C, 12 h", + "id": "coremeta4cat:SYNTH_001_impregnation_method" + }, + "activity_designator": "Synthesis", + "nominal_composition": [ + "5 wt% Pt/Al2O3" + ], + "catalyst_measured_properties": [ + "BET surface area: 185 m2/g, Pt particle size: 2.3 nm (TEM), Pt loading: 4.8 wt% (ICP-AES)" + ], + "storage_conditions": [ + "stored in desiccator under argon atmosphere at room temperature" + ], + "catalyst_support": [ + "gamma-Al2O3, Sasol Puralox, 200 m2/g" + ], + "solvent": [ + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/962", + "title": "deionized water" + } + ], + "has_sample_pretreatment": [ + { + "value": "reduction in H2 at 400 deg C for 2 hours prior to catalytic testing" + } + ] + }, + { + "id": "coremeta4cat:CHAR_001_BET_CuZnO_Al2O3", + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_001_Micromeritics_ASAP2020", + "title": "Micromeritics ASAP 2020 surface area and porosimetry analyzer" + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_001_CuZnO_Al2O3", + "title": "Cu/ZnO/Al2O3 methanol synthesis catalyst", + "description": "63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor)" + } + ], + "realized_plan": { + "title": "BET surface area measurement", + "description": "N2 physisorption at 77 K, degassing at 300 deg C for 3 h under vacuum prior to measurement", + "id": "coremeta4cat:CHAR_001_BET_method" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_002_XRD_CuZnO_Al2O3", + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_002_Bruker_D8_Advance", + "title": "Bruker D8 Advance diffractometer with Cu K-alpha radiation (1.5406 Ang)" + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_001_CuZnO_Al2O3", + "title": "Cu/ZnO/Al2O3 methanol synthesis catalyst", + "description": "63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor)" + } + ], + "realized_plan": { + "title": "powder X-ray diffraction", + "description": "Cu K-alpha, 2theta range 5 to 80 deg, step size 0.02 deg, scan rate 1 deg/min, Rietveld refinement for phase quantification", + "id": "coremeta4cat:CHAR_002_XRD_method" + }, + "activity_designator": "Characterization" + } + ], + "is_about_entity": [ + { + "id": "coremeta4cat:CAT_001_CuZnO_Al2O3", + "title": "Cu/ZnO/Al2O3 methanol synthesis catalyst", + "description": "63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor)" + } + ], + "@type": "CatalysisDataset" +} \ No newline at end of file diff --git a/examples/output/CatalysisDataset-001.ttl b/examples/output/CatalysisDataset-001.ttl new file mode 100644 index 000000000..200f65942 --- /dev/null +++ b/examples/output/CatalysisDataset-001.ttl @@ -0,0 +1,72 @@ +@prefix CHEBI: . +@prefix OBI: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix coremeta4cat: . +@prefix dcat: . +@prefix dcterms: . +@prefix prov: . +@prefix qudt: . +@prefix xsd: . + +coremeta4cat:DS_001_MeOH_synthesis_CuZnO a dcat:Dataset ; + dcterms:description "Dataset covering preparation of Cu/ZnO/Al2O3 methanol synthesis catalyst by incipient wetness impregnation and catalytic performance in CO2 hydrogenation at 50 bar, 200-300 deg C." ; + dcterms:subject coremeta4cat:CAT_001_CuZnO_Al2O3 ; + dcterms:title "Methanol synthesis over Cu/ZnO/Al2O3: synthesis and catalytic performance dataset" ; + prov:wasGeneratedBy coremeta4cat:CHAR_001_BET_CuZnO_Al2O3, + coremeta4cat:CHAR_002_XRD_CuZnO_Al2O3, + coremeta4cat:SYNTH_001_Pt_Al2O3 . + + a CHEBI:23367 ; + dcterms:title "deionized water" . + +coremeta4cat:CHAR_001_BET_CuZnO_Al2O3 a "Characterization" ; + prov:used coremeta4cat:CAT_001_CuZnO_Al2O3, + coremeta4cat:CHAR_001_BET_method ; + prov:wasAssociatedWith coremeta4cat:DEV_001_Micromeritics_ASAP2020 . + +coremeta4cat:CHAR_001_BET_method a OBI:0000272 ; + dcterms:description "N2 physisorption at 77 K, degassing at 300 deg C for 3 h under vacuum prior to measurement" ; + dcterms:title "BET surface area measurement" . + +coremeta4cat:CHAR_002_XRD_CuZnO_Al2O3 a "Characterization" ; + prov:used coremeta4cat:CAT_001_CuZnO_Al2O3, + coremeta4cat:CHAR_002_XRD_method ; + prov:wasAssociatedWith coremeta4cat:DEV_002_Bruker_D8_Advance . + +coremeta4cat:CHAR_002_XRD_method a OBI:0000272 ; + dcterms:description "Cu K-alpha, 2theta range 5 to 80 deg, step size 0.02 deg, scan rate 1 deg/min, Rietveld refinement for phase quantification" ; + dcterms:title "powder X-ray diffraction" . + +coremeta4cat:DEV_001_Micromeritics_ASAP2020 a prov:Agent ; + dcterms:title "Micromeritics ASAP 2020 surface area and porosimetry analyzer" . + +coremeta4cat:DEV_002_Bruker_D8_Advance a prov:Agent ; + dcterms:title "Bruker D8 Advance diffractometer with Cu K-alpha radiation (1.5406 Ang)" . + +coremeta4cat:PREC_001_H2PtCl6 a VOC4CAT:0007794 ; + dcterms:title "chloroplatinic acid hexahydrate" ; + VOC4CAT:0008118 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.0485"^^xsd:float ] . + +coremeta4cat:SYNTH_001_Pt_Al2O3 a "Synthesis" ; + SIO:000008 [ a VOC4CAT:0000122 ; + prov:value "reduction in H2 at 400 deg C for 2 hours prior to catalytic testing" ] ; + prov:used coremeta4cat:PREC_001_H2PtCl6, + coremeta4cat:SYNTH_001_impregnation_method ; + coremeta4cat:catalyst_measured_properties "BET surface area: 185 m2/g, Pt particle size: 2.3 nm (TEM), Pt loading: 4.8 wt% (ICP-AES)" ; + coremeta4cat:nominal_composition "5 wt% Pt/Al2O3" ; + VOC4CAT:0007246 ; + VOC4CAT:0008104 "gamma-Al2O3, Sasol Puralox, 200 m2/g" ; + VOC4CAT:0008105 "stored in desiccator under argon atmosphere at room temperature" . + +coremeta4cat:SYNTH_001_impregnation_method a VOC4CAT:0007016 ; + dcterms:description "incipient_wetness, 25 deg C, 12 h" ; + dcterms:title "incipient wetness impregnation" . + +coremeta4cat:CAT_001_CuZnO_Al2O3 a prov:Entity ; + dcterms:description "63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor)" ; + dcterms:title "Cu/ZnO/Al2O3 methanol synthesis catalyst" . + diff --git a/examples/output/CatalysisDataset-001.yaml b/examples/output/CatalysisDataset-001.yaml new file mode 100644 index 000000000..8b3cef7e1 --- /dev/null +++ b/examples/output/CatalysisDataset-001.yaml @@ -0,0 +1,67 @@ +id: coremeta4cat:DS_001_MeOH_synthesis_CuZnO +description: +- Dataset covering preparation of Cu/ZnO/Al2O3 methanol synthesis catalyst by incipient + wetness impregnation and catalytic performance in CO2 hydrogenation at 50 bar, 200-300 + deg C. +title: +- 'Methanol synthesis over Cu/ZnO/Al2O3: synthesis and catalytic performance dataset' +was_generated_by: +- id: coremeta4cat:SYNTH_001_Pt_Al2O3 + had_input_entity: + - id: coremeta4cat:PREC_001_H2PtCl6 + title: chloroplatinic acid hexahydrate + precursor_quantity: + - value: 0.0485 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + realized_plan: + title: incipient wetness impregnation + description: incipient_wetness, 25 deg C, 12 h + id: coremeta4cat:SYNTH_001_impregnation_method + activity_designator: Synthesis + nominal_composition: + - 5 wt% Pt/Al2O3 + catalyst_measured_properties: + - 'BET surface area: 185 m2/g, Pt particle size: 2.3 nm (TEM), Pt loading: 4.8 wt% + (ICP-AES)' + storage_conditions: + - stored in desiccator under argon atmosphere at room temperature + catalyst_support: + - gamma-Al2O3, Sasol Puralox, 200 m2/g + solvent: + - id: https://pubchem.ncbi.nlm.nih.gov/compound/962 + title: deionized water + has_sample_pretreatment: + - value: reduction in H2 at 400 deg C for 2 hours prior to catalytic testing +- id: coremeta4cat:CHAR_001_BET_CuZnO_Al2O3 + carried_out_by: + - id: coremeta4cat:DEV_001_Micromeritics_ASAP2020 + title: Micromeritics ASAP 2020 surface area and porosimetry analyzer + evaluated_entity: + - id: coremeta4cat:CAT_001_CuZnO_Al2O3 + title: Cu/ZnO/Al2O3 methanol synthesis catalyst + description: 63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor) + realized_plan: + title: BET surface area measurement + description: N2 physisorption at 77 K, degassing at 300 deg C for 3 h under vacuum + prior to measurement + id: coremeta4cat:CHAR_001_BET_method + activity_designator: Characterization +- id: coremeta4cat:CHAR_002_XRD_CuZnO_Al2O3 + carried_out_by: + - id: coremeta4cat:DEV_002_Bruker_D8_Advance + title: Bruker D8 Advance diffractometer with Cu K-alpha radiation (1.5406 Ang) + evaluated_entity: + - id: coremeta4cat:CAT_001_CuZnO_Al2O3 + title: Cu/ZnO/Al2O3 methanol synthesis catalyst + description: 63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor) + realized_plan: + title: powder X-ray diffraction + description: Cu K-alpha, 2theta range 5 to 80 deg, step size 0.02 deg, scan rate + 1 deg/min, Rietveld refinement for phase quantification + id: coremeta4cat:CHAR_002_XRD_method + activity_designator: Characterization +is_about_entity: +- id: coremeta4cat:CAT_001_CuZnO_Al2O3 + title: Cu/ZnO/Al2O3 methanol synthesis catalyst + description: 63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor) diff --git a/examples/output/CatalysisDataset-002.json b/examples/output/CatalysisDataset-002.json new file mode 100644 index 000000000..f538a4dd3 --- /dev/null +++ b/examples/output/CatalysisDataset-002.json @@ -0,0 +1,318 @@ +{ + "id": "coremeta4cat:DS_002_DRM_NiO_CeO2", + "description": [ + "Dataset covering the full lifecycle of a 15 wt% NiO/CeO2 dry reforming catalyst: (1) co-precipitation synthesis with precipitation parameters and calcination protocol; (2) XPS surface composition and oxidation state analysis; (3) H2-TPR reducibility profiling; (4) catalytic performance in CH4+CO2 dry reforming at 600-800 deg C over 20 h; (5) ReaxFF molecular dynamics of the Ni/CeO2(111) interface at 800 deg C to rationalise metal-support interaction." + ], + "title": [ + "NiO/CeO2 dry methane reforming catalyst: co-precipitation synthesis, multi-technique characterization, catalytic performance, and computational interface study" + ], + "was_generated_by": [ + { + "id": "coremeta4cat:SYNTH_002_NiO_CeO2", + "had_input_entity": [ + { + "id": "coremeta4cat:PREC_004_Ni_NO3_6H2O", + "title": "nickel(II) nitrate hexahydrate (Sigma-Aldrich, purity 99%)", + "precursor_quantity": [ + { + "value": 8.72, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "https://qudt.org/vocab/unit/GM" + } + ] + }, + { + "id": "coremeta4cat:PREC_005_Ce_NO3_6H2O", + "title": "cerium(III) nitrate hexahydrate (Sigma-Aldrich, purity 99.5%)", + "precursor_quantity": [ + { + "value": 13.03, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "https://qudt.org/vocab/unit/GM" + } + ] + }, + { + "id": "coremeta4cat:PREC_006_Na2CO3", + "title": "sodium carbonate precipitating agent (anhydrous, Sigma-Aldrich, purity 99.5%)", + "precursor_quantity": [ + { + "value": 5.3, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "https://qudt.org/vocab/unit/GM" + } + ] + } + ], + "had_output_entity": [ + { + "id": "coremeta4cat:CAT_002_NiO_CeO2", + "title": "NiO/CeO2 dry reforming catalyst (calcined precursor)", + "description": "15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 deg C / 4 h, sieved to 250-500 um" + } + ], + "realized_plan": { + "title": "co-precipitation", + "description": "aqueous solutions of Ni(NO3)2 (0.5 M) and Ce(NO3)3 (0.5 M) mixed in stoichiometric ratio; precipitant: 1 M Na2CO3 solution added dropwise at 2 mL/min; target pH 8.5 maintained by feedback addition; mixing: 600 rpm mechanical stirring at 60 deg C for 2 h; aging: 12 h at 60 deg C without stirring; filtration: vacuum filtration through Whatman grade 4 filter paper; washing: 5 successive deionized water washes until conductivity < 5 uS/cm (Na+ removal); drying: 120 deg C for 12 h in static air oven; calcination: 5 deg C/min ramp to 500 deg C, isothermal hold for 4 h in static air, natural cooling", + "id": "coremeta4cat:SYNTH_002_coprecipitation_method" + }, + "activity_designator": "Synthesis", + "nominal_composition": [ + "15 wt% NiO/CeO2" + ], + "catalyst_measured_properties": [ + "BET surface area: 42 m2/g", + "NiO crystallite size: 8.4 nm (Scherrer, XRD)", + "Ni loading: 14.7 wt% (ICP-AES)", + "reducibility onset: 280 deg C, completion at 600 deg C (H2-TPR)" + ], + "storage_conditions": [ + "sealed glass vial in desiccator, ambient temperature, protected from moisture" + ], + "solvent": [ + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/962", + "title": "deionized water (18.2 MOhm cm, MilliQ)" + } + ], + "has_sample_pretreatment": [ + { + "value": "in situ reduction: 5 vol% H2/N2 at 700 deg C for 1 h (10 deg C/min ramp) before DRM tests" + } + ] + }, + { + "id": "coremeta4cat:CHAR_003_XPS_NiO_CeO2", + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_003_Thermo_KAlpha_XPS", + "title": "Thermo Scientific K-Alpha+ XPS spectrometer" + }, + { + "id": "coremeta4cat:DEV_004_AlKalpha_source", + "title": "Al K-alpha monochromatic X-ray source (1486.6 eV, 72 W)" + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_002_NiO_CeO2", + "title": "NiO/CeO2 dry reforming catalyst (calcined)", + "description": "15 wt% NiO on CeO2 support, calcined at 500 deg C" + } + ], + "realized_plan": { + "title": "X-ray photoelectron spectroscopy (XPS)", + "description": "monochromatic Al K-alpha (1486.6 eV); base pressure 5e-9 mbar; survey scan: 0-1350 eV, 1.0 eV step, 50 ms dwell, 3 scans, pass energy 200 eV; high-resolution regions: Ni 2p3/2 (845-895 eV), Ce 3d (875-935 eV), O 1s (525-540 eV), C 1s (280-295 eV); step size 0.1 eV, 20 scans each, pass energy 50 eV; spot size 400 um; lens mode: large area XL; charge compensation: dual-beam flood gun (1 eV electrons + 10 eV Ar+); binding energy scale calibrated to C 1s adventitious carbon at 284.8 eV; Shirley background subtraction; peak fitting: Voigt profiles (CasaXPS v2.3.25); atomic concentrations from Scofield sensitivity factors corrected for transmission function", + "id": "coremeta4cat:CHAR_003_XPS_method" + }, + "activity_designator": "Characterization", + "sample_state": [ + "powder" + ], + "sample_description": [ + "NiO/CeO2 co-precipitated catalyst (SYNTH_002), calcined at 500 deg C, as-prepared (non-reduced), ca. 10 mg pressed into indium foil" + ], + "sample_preparation": [ + "lightly pressed into indium foil to obtain flat surface; mounted on sample stub with copper tape; no Ar+ sputtering performed" + ], + "has_sample_pretreatment": [ + { + "value": "outgassed in XPS load-lock chamber at < 1e-7 mbar for 12 h before transfer to analysis chamber (< 5e-9 mbar)" + } + ], + "detector_type": [ + "128-channel 2D delay-line detector (DLD)" + ] + }, + { + "id": "coremeta4cat:CHAR_004_TPR_NiO_CeO2", + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_005_Micromeritics_AutoChem", + "title": "Micromeritics AutoChem II 2920 chemisorption analyzer" + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_002_NiO_CeO2", + "title": "NiO/CeO2 dry reforming catalyst (calcined)", + "description": "15 wt% NiO on CeO2, calcined at 500 deg C / 4 h" + } + ], + "realized_plan": { + "title": "H2 temperature-programmed reduction (H2-TPR)", + "description": "reducing gas: 5 vol% H2/Ar, total flow 50 mL/min (calibrated Brooks MFC); temperature programme: 50 deg C to 900 deg C at 10 deg C/min; isothermal hold: 30 min at 900 deg C; H2O trap: molecular sieve 3A between reactor outlet and TCD to prevent TCD signal interference; baseline: Ar flow for 30 min at 50 deg C before switching to H2/Ar; H2 consumption quantified by integration of TCD signal, calibrated against CuO reference standard (99.9%, 10 mg, single reduction peak at 310 deg C); NiO reduction: expected peaks at 280-350 deg C (NiO weakly interacting with CeO2) and 400-600 deg C (NiO strongly interacting); CeO2 surface reduction: 600-900 deg C", + "id": "coremeta4cat:CHAR_004_TPR_method" + }, + "activity_designator": "Characterization", + "sample_description": [ + "NiO/CeO2 calcined at 500 deg C; 50 mg packed in quartz U-tube reactor (4 mm ID); quartz wool plugs above and below bed" + ], + "has_sample_pretreatment": [ + { + "value": "oxidative pretreatment: 10 vol% O2/Ar (50 mL/min) at 300 deg C for 30 min; cool to 50 deg C under Ar purge" + } + ], + "detector_type": [ + "thermal conductivity detector (TCD), Ar carrier gas reference channel" + ] + }, + { + "id": "coremeta4cat:SIM_002_MD_Ni_CeO2_111", + "evaluated_entity": [ + { + "id": "coremeta4cat:SLAB_002_CeO2_111_Ni13", + "title": "CeO2(111) surface slab with supported 13-atom Ni cluster", + "description": "6-layer CeO2(111) p(4x4) slab (256 CeO2 formula units, 768 atoms total); bottom 3 layers fixed during MD; 13-atom cuboctahedral Ni cluster adsorbed on three-fold hollow O site; 20 Ang vacuum layer; 3D periodic boundary conditions" + } + ], + "realized_plan": { + "title": "ReaxFF molecular dynamics (NVT, 800 deg C)", + "description": "force field: ReaxFF C/H/Ni/O parametrisation (van Duin et al. 2012, DOI: 10.1021/jp210484t); ensemble: NVT with Nose-Hoover thermostat (tau = 100 fs) at 800 deg C (1073 K); integration timestep: 0.5 fs; total simulation time: 1 ns (2,000,000 steps); equilibration phase: 200 ps (400,000 steps) discarded; production phase: 800 ps (1,600,000 steps) used for analysis; sampling interval: every 1000 steps (0.5 ps); bond order cutoff: C-O 0.3, Ni-O 0.3 (fix reax/c/bonds); radial distribution functions computed with OVITO using 0.05 Ang bin width; common-neighbour analysis (CNA) to track Ni cluster crystallographic ordering", + "id": "coremeta4cat:SIM_002_MD_method" + }, + "activity_designator": "Simulation", + "software_package": [ + "LAMMPS (29 Sep 2021 stable release, OpenMP build)", + "OVITO 3.7.11 (structure analysis, RDF, CNA, cluster tracking)" + ], + "calculated_property": [ + { + "value": "1.52 J/m2", + "description": "CeO2(111) cleavage surface energy (clean slab without Ni cluster, computed from relaxed DFT-D3 reference at 0 K, used as force field validation benchmark)" + }, + { + "value": "-1.83 eV/atom", + "description": "time-averaged Ni-CeO2 adhesion energy per Ni atom (13-atom cluster) relative to bulk Ni cohesive energy and clean CeO2(111) slab; computed from 800 ps production trajectory" + }, + { + "value": "3.8 Ang", + "description": "first-shell Ni-O coordination distance at Ni cluster / CeO2 interface (peak of Ni-O radial distribution function, production trajectory average)" + }, + { + "value": "0.42", + "description": "fraction of Ni atoms in direct contact with CeO2 surface (Ni-O bond order > 0.3) averaged over production trajectory; measures cluster wetting / spreading" + } + ] + } + ], + "is_about_entity": [ + { + "id": "coremeta4cat:CAT_002_NiO_CeO2", + "title": "NiO/CeO2 dry reforming catalyst", + "description": "15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 deg C / 4 h, active phase Ni0 formed by in situ reduction" + }, + { + "id": "coremeta4cat:SLAB_002_CeO2_111_Ni13", + "title": "Ni13/CeO2(111) computational model", + "description": "13-atom cuboctahedral Ni cluster on 6-layer CeO2(111) p(4x4) periodic slab; ReaxFF MD model representing Ni/CeO2 metal-support interface" + } + ], + "is_about_activity": [ + { + "id": "coremeta4cat:REAC_002_DRM_NiCeO2", + "title": [ + "dry methane reforming catalytic activity test (600-800 deg C, 20 h)" + ], + "had_input_entity": [ + { + "id": "coremeta4cat:FEED_004_CH4_DRM", + "title": "methane feed (99.995%, Linde)", + "description": "CH4 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC" + }, + { + "id": "coremeta4cat:FEED_005_CO2_DRM", + "title": "CO2 feed (99.998%, Linde)", + "description": "CO2 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC" + }, + { + "id": "coremeta4cat:FEED_006_N2_standard", + "title": "N2 internal standard (99.999%, Linde)", + "description": "N2 flow: 10 mL/min (STP); used as internal standard for GC molar balance" + } + ], + "used_reactant": [ + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/297", + "title": "CH4 (99.995% purity, Linde)" + }, + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/280", + "title": "CO2 (99.998% purity, Linde)" + }, + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/947", + "title": "N2 balance (99.999% purity, internal standard for GC quantification)" + } + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_002_NiCeO2", + "title": "Ni/CeO2", + "description": "Ni0 after in situ reduction of NiO/CeO2" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REACT_003_FixedBed_DRM", + "title": "quartz fixed-bed plug-flow reactor (DRM)", + "description": "quartz tube reactor, 8 mm inner diameter, 30 cm length; catalyst bed: 200 mg NiO/CeO2 (250-500 um sieve fraction) diluted 1:2 (mass) with inert SiC chips (500 um); thermocouple inserted into catalyst bed centre; backpressure regulator at outlet (1 bar); reactor surrounded by ceramic-fibre furnace with PID temperature controller; mass flow controllers (Brooks SLA5850) for CH4, CO2, N2" + } + ], + "product_identification_method": [ + { + "title": "online dual-column gas chromatography (TCD)", + "description": "Shimadzu GC-2014 with TCD detector (Ar carrier gas); column 1: HayeSep D (2 m x 1/8 in) for CO2, CH4 separation; column 2: Molecular Sieve 5A (2 m x 1/8 in) for CO, H2, N2, CH4 separation; 10-port Valco valve for column switching; oven temperature: 50 deg C isothermal; TCD temperature: 250 deg C; injection: automated gas sampling valve, 1 mL loop; analysis cycle: 10 min; calibration: certified gas standard (Air Liquide CRYSTAL mixture: H2 5%, CO 5%, CH4 5%, CO2 10%, N2 balance); CH4 conversion, CO2 conversion, H2/CO ratio, and carbon balance calculated from N2-normalised molar flows", + "id": "coremeta4cat:REAC_002_GC_method" + } + ], + "catalyst_quantity": [ + { + "value": 0.2, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "https://qudt.org/vocab/unit/GM" + } + ], + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "reactor_temperature_range": [ + { + "min_value": 600.0, + "max_value": 800.0, + "unit": "https://qudt.org/vocab/unit/DEG_C", + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature" + } + ], + "has_atmosphere": [ + { + "value": "CH4/CO2/N2 = 45:45:10 vol%, total flow 100 mL/min (STP), GHSV = 30000 mL/(g*h)" + } + ], + "experiment_pressure": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/ATM" + } + ], + "feed_composition_range": [ + { + "description": "stoichiometric DRM: CH4/CO2 = 1:1 (molar)" + }, + { + "description": "CO2-rich condition: CH4/CO2 = 1:1.5 to suppress carbon deposition" + } + ], + "has_experiment_duration": { + "value": 20.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Time", + "unit": "https://qudt.org/vocab/unit/HR" + } + } + ], + "@type": "CatalysisDataset" +} \ No newline at end of file diff --git a/examples/output/CatalysisDataset-002.ttl b/examples/output/CatalysisDataset-002.ttl new file mode 100644 index 000000000..a4c0f9c26 --- /dev/null +++ b/examples/output/CatalysisDataset-002.ttl @@ -0,0 +1,217 @@ +@prefix AFP: . +@prefix AFR: . +@prefix CHEBI: . +@prefix IAO: . +@prefix OBI: . +@prefix RO: . +@prefix RXNO: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix coremeta4cat: . +@prefix dcat: . +@prefix dcterms: . +@prefix prov: . +@prefix qudt: . +@prefix xsd: . + +coremeta4cat:DS_002_DRM_NiO_CeO2 a dcat:Dataset ; + dcterms:description "Dataset covering the full lifecycle of a 15 wt% NiO/CeO2 dry reforming catalyst: (1) co-precipitation synthesis with precipitation parameters and calcination protocol; (2) XPS surface composition and oxidation state analysis; (3) H2-TPR reducibility profiling; (4) catalytic performance in CH4+CO2 dry reforming at 600-800 deg C over 20 h; (5) ReaxFF molecular dynamics of the Ni/CeO2(111) interface at 800 deg C to rationalise metal-support interaction." ; + dcterms:subject coremeta4cat:CAT_002_NiO_CeO2, + coremeta4cat:REAC_002_DRM_NiCeO2, + coremeta4cat:SLAB_002_CeO2_111_Ni13 ; + dcterms:title "NiO/CeO2 dry methane reforming catalyst: co-precipitation synthesis, multi-technique characterization, catalytic performance, and computational interface study" ; + prov:wasGeneratedBy coremeta4cat:CHAR_003_XPS_NiO_CeO2, + coremeta4cat:CHAR_004_TPR_NiO_CeO2, + coremeta4cat:SIM_002_MD_Ni_CeO2_111, + coremeta4cat:SYNTH_002_NiO_CeO2 . + + a SIO:010411 ; + dcterms:title "CO2 (99.998% purity, Linde)" . + + a SIO:010411 ; + dcterms:title "CH4 (99.995% purity, Linde)" . + + a SIO:010411 ; + dcterms:title "N2 balance (99.999% purity, internal standard for GC quantification)" . + + a CHEBI:23367 ; + dcterms:title "deionized water (18.2 MOhm cm, MilliQ)" . + +coremeta4cat:CAT_002_NiCeO2 a SIO:010344 ; + dcterms:description "Ni0 after in situ reduction of NiO/CeO2" ; + dcterms:title "Ni/CeO2" . + +coremeta4cat:CHAR_003_XPS_NiO_CeO2 a "Characterization" ; + AFP:0001159 "lightly pressed into indium foil to obtain flat surface; mounted on sample stub with copper tape; no Ar+ sputtering performed" ; + AFR:0000317 "128-channel 2D delay-line detector (DLD)" ; + SIO:000008 [ a VOC4CAT:0000122 ; + prov:value "outgassed in XPS load-lock chamber at < 1e-7 mbar for 12 h before transfer to analysis chamber (< 5e-9 mbar)" ] ; + prov:used coremeta4cat:CAT_002_NiO_CeO2, + coremeta4cat:CHAR_003_XPS_method ; + prov:wasAssociatedWith coremeta4cat:DEV_003_Thermo_KAlpha_XPS, + coremeta4cat:DEV_004_AlKalpha_source ; + coremeta4cat:sample_description "NiO/CeO2 co-precipitated catalyst (SYNTH_002), calcined at 500 deg C, as-prepared (non-reduced), ca. 10 mg pressed into indium foil" ; + coremeta4cat:sample_state "powder" . + +coremeta4cat:CHAR_003_XPS_method a OBI:0000272 ; + dcterms:description "monochromatic Al K-alpha (1486.6 eV); base pressure 5e-9 mbar; survey scan: 0-1350 eV, 1.0 eV step, 50 ms dwell, 3 scans, pass energy 200 eV; high-resolution regions: Ni 2p3/2 (845-895 eV), Ce 3d (875-935 eV), O 1s (525-540 eV), C 1s (280-295 eV); step size 0.1 eV, 20 scans each, pass energy 50 eV; spot size 400 um; lens mode: large area XL; charge compensation: dual-beam flood gun (1 eV electrons + 10 eV Ar+); binding energy scale calibrated to C 1s adventitious carbon at 284.8 eV; Shirley background subtraction; peak fitting: Voigt profiles (CasaXPS v2.3.25); atomic concentrations from Scofield sensitivity factors corrected for transmission function" ; + dcterms:title "X-ray photoelectron spectroscopy (XPS)" . + +coremeta4cat:CHAR_004_TPR_NiO_CeO2 a "Characterization" ; + AFR:0000317 "thermal conductivity detector (TCD), Ar carrier gas reference channel" ; + SIO:000008 [ a VOC4CAT:0000122 ; + prov:value "oxidative pretreatment: 10 vol% O2/Ar (50 mL/min) at 300 deg C for 30 min; cool to 50 deg C under Ar purge" ] ; + prov:used coremeta4cat:CAT_002_NiO_CeO2, + coremeta4cat:CHAR_004_TPR_method ; + prov:wasAssociatedWith coremeta4cat:DEV_005_Micromeritics_AutoChem ; + coremeta4cat:sample_description "NiO/CeO2 calcined at 500 deg C; 50 mg packed in quartz U-tube reactor (4 mm ID); quartz wool plugs above and below bed" . + +coremeta4cat:CHAR_004_TPR_method a OBI:0000272 ; + dcterms:description "reducing gas: 5 vol% H2/Ar, total flow 50 mL/min (calibrated Brooks MFC); temperature programme: 50 deg C to 900 deg C at 10 deg C/min; isothermal hold: 30 min at 900 deg C; H2O trap: molecular sieve 3A between reactor outlet and TCD to prevent TCD signal interference; baseline: Ar flow for 30 min at 50 deg C before switching to H2/Ar; H2 consumption quantified by integration of TCD signal, calibrated against CuO reference standard (99.9%, 10 mg, single reduction peak at 310 deg C); NiO reduction: expected peaks at 280-350 deg C (NiO weakly interacting with CeO2) and 400-600 deg C (NiO strongly interacting); CeO2 surface reduction: 600-900 deg C" ; + dcterms:title "H2 temperature-programmed reduction (H2-TPR)" . + +coremeta4cat:DEV_003_Thermo_KAlpha_XPS a prov:Agent ; + dcterms:title "Thermo Scientific K-Alpha+ XPS spectrometer" . + +coremeta4cat:DEV_004_AlKalpha_source a prov:Agent ; + dcterms:title "Al K-alpha monochromatic X-ray source (1486.6 eV, 72 W)" . + +coremeta4cat:DEV_005_Micromeritics_AutoChem a prov:Agent ; + dcterms:title "Micromeritics AutoChem II 2920 chemisorption analyzer" . + +coremeta4cat:FEED_004_CH4_DRM a prov:Entity ; + dcterms:description "CH4 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC" ; + dcterms:title "methane feed (99.995%, Linde)" . + +coremeta4cat:FEED_005_CO2_DRM a prov:Entity ; + dcterms:description "CO2 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC" ; + dcterms:title "CO2 feed (99.998%, Linde)" . + +coremeta4cat:FEED_006_N2_standard a prov:Entity ; + dcterms:description "N2 flow: 10 mL/min (STP); used as internal standard for GC molar balance" ; + dcterms:title "N2 internal standard (99.999%, Linde)" . + +coremeta4cat:PREC_004_Ni_NO3_6H2O a VOC4CAT:0007794 ; + dcterms:title "nickel(II) nitrate hexahydrate (Sigma-Aldrich, purity 99%)" ; + VOC4CAT:0008118 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "8.72"^^xsd:float ] . + +coremeta4cat:PREC_005_Ce_NO3_6H2O a VOC4CAT:0007794 ; + dcterms:title "cerium(III) nitrate hexahydrate (Sigma-Aldrich, purity 99.5%)" ; + VOC4CAT:0008118 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "13.03"^^xsd:float ] . + +coremeta4cat:PREC_006_Na2CO3 a VOC4CAT:0007794 ; + dcterms:title "sodium carbonate precipitating agent (anhydrous, Sigma-Aldrich, purity 99.5%)" ; + VOC4CAT:0008118 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.3"^^xsd:float ] . + +coremeta4cat:REACT_003_FixedBed_DRM a VOC4CAT:0007018 ; + dcterms:description "quartz tube reactor, 8 mm inner diameter, 30 cm length; catalyst bed: 200 mg NiO/CeO2 (250-500 um sieve fraction) diluted 1:2 (mass) with inert SiC chips (500 um); thermocouple inserted into catalyst bed centre; backpressure regulator at outlet (1 bar); reactor surrounded by ceramic-fibre furnace with PID temperature controller; mass flow controllers (Brooks SLA5850) for CH4, CO2, N2" ; + dcterms:title "quartz fixed-bed plug-flow reactor (DRM)" . + +coremeta4cat:REAC_002_DRM_NiCeO2 a coremeta4cat:CatalyticReaction ; + RO:0004009 , + , + ; + RXNO:0000425 coremeta4cat:CAT_002_NiCeO2 ; + dcterms:title "dry methane reforming catalytic activity test (600-800 deg C, 20 h)" ; + SIO:000008 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "20.0"^^xsd:float ] ; + prov:used coremeta4cat:FEED_004_CH4_DRM, + coremeta4cat:FEED_005_CO2_DRM, + coremeta4cat:FEED_006_N2_standard ; + prov:wasAssociatedWith coremeta4cat:REACT_003_FixedBed_DRM ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:catalyst_quantity [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.2"^^xsd:float ] ; + coremeta4cat:feed_composition_range [ a qudt:Quantity ; + dcterms:description "stoichiometric DRM: CH4/CO2 = 1:1 (molar)" ], + [ a qudt:Quantity ; + dcterms:description "CO2-rich condition: CH4/CO2 = 1:1.5 to suppress carbon deposition" ] ; + coremeta4cat:product_identification_method coremeta4cat:REAC_002_GC_method ; + VOC4CAT:0000118 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "800.0"^^xsd:float ; + coremeta4cat:minValue "600.0"^^xsd:float ] ; + VOC4CAT:0007809 [ a coremeta4cat:Atmosphere ; + prov:value "CH4/CO2/N2 = 45:45:10 vol%, total flow 100 mL/min (STP), GHSV = 30000 mL/(g*h)" ] . + +coremeta4cat:REAC_002_GC_method a OBI:0000272 ; + dcterms:description "Shimadzu GC-2014 with TCD detector (Ar carrier gas); column 1: HayeSep D (2 m x 1/8 in) for CO2, CH4 separation; column 2: Molecular Sieve 5A (2 m x 1/8 in) for CO, H2, N2, CH4 separation; 10-port Valco valve for column switching; oven temperature: 50 deg C isothermal; TCD temperature: 250 deg C; injection: automated gas sampling valve, 1 mL loop; analysis cycle: 10 min; calibration: certified gas standard (Air Liquide CRYSTAL mixture: H2 5%, CO 5%, CH4 5%, CO2 10%, N2 balance); CH4 conversion, CO2 conversion, H2/CO ratio, and carbon balance calculated from N2-normalised molar flows" ; + dcterms:title "online dual-column gas chromatography (TCD)" . + +coremeta4cat:SIM_002_MD_Ni_CeO2_111 a "Simulation" ; + prov:used coremeta4cat:SIM_002_MD_method, + coremeta4cat:SLAB_002_CeO2_111_Ni13 ; + coremeta4cat:calculated_property [ a IAO:0000109 ; + dcterms:description "fraction of Ni atoms in direct contact with CeO2 surface (Ni-O bond order > 0.3) averaged over production trajectory; measures cluster wetting / spreading" ; + prov:value "0.42" ], + [ a IAO:0000109 ; + dcterms:description "CeO2(111) cleavage surface energy (clean slab without Ni cluster, computed from relaxed DFT-D3 reference at 0 K, used as force field validation benchmark)" ; + prov:value "1.52 J/m2" ], + [ a IAO:0000109 ; + dcterms:description "time-averaged Ni-CeO2 adhesion energy per Ni atom (13-atom cluster) relative to bulk Ni cohesive energy and clean CeO2(111) slab; computed from 800 ps production trajectory" ; + prov:value "-1.83 eV/atom" ], + [ a IAO:0000109 ; + dcterms:description "first-shell Ni-O coordination distance at Ni cluster / CeO2 interface (peak of Ni-O radial distribution function, production trajectory average)" ; + prov:value "3.8 Ang" ] ; + coremeta4cat:software_package "LAMMPS (29 Sep 2021 stable release, OpenMP build)", + "OVITO 3.7.11 (structure analysis, RDF, CNA, cluster tracking)" . + +coremeta4cat:SIM_002_MD_method a OBI:0000272 ; + dcterms:description "force field: ReaxFF C/H/Ni/O parametrisation (van Duin et al. 2012, DOI: 10.1021/jp210484t); ensemble: NVT with Nose-Hoover thermostat (tau = 100 fs) at 800 deg C (1073 K); integration timestep: 0.5 fs; total simulation time: 1 ns (2,000,000 steps); equilibration phase: 200 ps (400,000 steps) discarded; production phase: 800 ps (1,600,000 steps) used for analysis; sampling interval: every 1000 steps (0.5 ps); bond order cutoff: C-O 0.3, Ni-O 0.3 (fix reax/c/bonds); radial distribution functions computed with OVITO using 0.05 Ang bin width; common-neighbour analysis (CNA) to track Ni cluster crystallographic ordering" ; + dcterms:title "ReaxFF molecular dynamics (NVT, 800 deg C)" . + +coremeta4cat:SYNTH_002_NiO_CeO2 a "Synthesis" ; + SIO:000008 [ a VOC4CAT:0000122 ; + prov:value "in situ reduction: 5 vol% H2/N2 at 700 deg C for 1 h (10 deg C/min ramp) before DRM tests" ] ; + prov:generated coremeta4cat:CAT_002_NiO_CeO2 ; + prov:used coremeta4cat:PREC_004_Ni_NO3_6H2O, + coremeta4cat:PREC_005_Ce_NO3_6H2O, + coremeta4cat:PREC_006_Na2CO3, + coremeta4cat:SYNTH_002_coprecipitation_method ; + coremeta4cat:catalyst_measured_properties "BET surface area: 42 m2/g", + "Ni loading: 14.7 wt% (ICP-AES)", + "NiO crystallite size: 8.4 nm (Scherrer, XRD)", + "reducibility onset: 280 deg C, completion at 600 deg C (H2-TPR)" ; + coremeta4cat:nominal_composition "15 wt% NiO/CeO2" ; + VOC4CAT:0007246 ; + VOC4CAT:0008105 "sealed glass vial in desiccator, ambient temperature, protected from moisture" . + +coremeta4cat:SYNTH_002_coprecipitation_method a VOC4CAT:0007016 ; + dcterms:description "aqueous solutions of Ni(NO3)2 (0.5 M) and Ce(NO3)3 (0.5 M) mixed in stoichiometric ratio; precipitant: 1 M Na2CO3 solution added dropwise at 2 mL/min; target pH 8.5 maintained by feedback addition; mixing: 600 rpm mechanical stirring at 60 deg C for 2 h; aging: 12 h at 60 deg C without stirring; filtration: vacuum filtration through Whatman grade 4 filter paper; washing: 5 successive deionized water washes until conductivity < 5 uS/cm (Na+ removal); drying: 120 deg C for 12 h in static air oven; calcination: 5 deg C/min ramp to 500 deg C, isothermal hold for 4 h in static air, natural cooling" ; + dcterms:title "co-precipitation" . + +coremeta4cat:SLAB_002_CeO2_111_Ni13 a prov:Entity ; + dcterms:description "13-atom cuboctahedral Ni cluster on 6-layer CeO2(111) p(4x4) periodic slab; ReaxFF MD model representing Ni/CeO2 metal-support interface", + "6-layer CeO2(111) p(4x4) slab (256 CeO2 formula units, 768 atoms total); bottom 3 layers fixed during MD; 13-atom cuboctahedral Ni cluster adsorbed on three-fold hollow O site; 20 Ang vacuum layer; 3D periodic boundary conditions" ; + dcterms:title "CeO2(111) surface slab with supported 13-atom Ni cluster", + "Ni13/CeO2(111) computational model" . + +coremeta4cat:CAT_002_NiO_CeO2 a OBI:0000747, + prov:Entity ; + dcterms:description "15 wt% NiO on CeO2 support, calcined at 500 deg C", + "15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 deg C / 4 h, active phase Ni0 formed by in situ reduction", + "15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 deg C / 4 h, sieved to 250-500 um", + "15 wt% NiO on CeO2, calcined at 500 deg C / 4 h" ; + dcterms:title "NiO/CeO2 dry reforming catalyst", + "NiO/CeO2 dry reforming catalyst (calcined precursor)", + "NiO/CeO2 dry reforming catalyst (calcined)" . + diff --git a/examples/output/CatalysisDataset-002.yaml b/examples/output/CatalysisDataset-002.yaml new file mode 100644 index 000000000..615631292 --- /dev/null +++ b/examples/output/CatalysisDataset-002.yaml @@ -0,0 +1,249 @@ +id: coremeta4cat:DS_002_DRM_NiO_CeO2 +description: +- 'Dataset covering the full lifecycle of a 15 wt% NiO/CeO2 dry reforming catalyst: + (1) co-precipitation synthesis with precipitation parameters and calcination protocol; + (2) XPS surface composition and oxidation state analysis; (3) H2-TPR reducibility + profiling; (4) catalytic performance in CH4+CO2 dry reforming at 600-800 deg C over + 20 h; (5) ReaxFF molecular dynamics of the Ni/CeO2(111) interface at 800 deg C to + rationalise metal-support interaction.' +title: +- 'NiO/CeO2 dry methane reforming catalyst: co-precipitation synthesis, multi-technique + characterization, catalytic performance, and computational interface study' +was_generated_by: +- id: coremeta4cat:SYNTH_002_NiO_CeO2 + had_input_entity: + - id: coremeta4cat:PREC_004_Ni_NO3_6H2O + title: nickel(II) nitrate hexahydrate (Sigma-Aldrich, purity 99%) + precursor_quantity: + - value: 8.72 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + - id: coremeta4cat:PREC_005_Ce_NO3_6H2O + title: cerium(III) nitrate hexahydrate (Sigma-Aldrich, purity 99.5%) + precursor_quantity: + - value: 13.03 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + - id: coremeta4cat:PREC_006_Na2CO3 + title: sodium carbonate precipitating agent (anhydrous, Sigma-Aldrich, purity + 99.5%) + precursor_quantity: + - value: 5.3 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + had_output_entity: + - id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined precursor) + description: 15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 + deg C / 4 h, sieved to 250-500 um + realized_plan: + title: co-precipitation + description: 'aqueous solutions of Ni(NO3)2 (0.5 M) and Ce(NO3)3 (0.5 M) mixed + in stoichiometric ratio; precipitant: 1 M Na2CO3 solution added dropwise at + 2 mL/min; target pH 8.5 maintained by feedback addition; mixing: 600 rpm mechanical + stirring at 60 deg C for 2 h; aging: 12 h at 60 deg C without stirring; filtration: + vacuum filtration through Whatman grade 4 filter paper; washing: 5 successive + deionized water washes until conductivity < 5 uS/cm (Na+ removal); drying: 120 + deg C for 12 h in static air oven; calcination: 5 deg C/min ramp to 500 deg + C, isothermal hold for 4 h in static air, natural cooling' + id: coremeta4cat:SYNTH_002_coprecipitation_method + activity_designator: Synthesis + nominal_composition: + - 15 wt% NiO/CeO2 + catalyst_measured_properties: + - 'BET surface area: 42 m2/g' + - 'NiO crystallite size: 8.4 nm (Scherrer, XRD)' + - 'Ni loading: 14.7 wt% (ICP-AES)' + - 'reducibility onset: 280 deg C, completion at 600 deg C (H2-TPR)' + storage_conditions: + - sealed glass vial in desiccator, ambient temperature, protected from moisture + solvent: + - id: https://pubchem.ncbi.nlm.nih.gov/compound/962 + title: deionized water (18.2 MOhm cm, MilliQ) + has_sample_pretreatment: + - value: 'in situ reduction: 5 vol% H2/N2 at 700 deg C for 1 h (10 deg C/min ramp) + before DRM tests' +- id: coremeta4cat:CHAR_003_XPS_NiO_CeO2 + carried_out_by: + - id: coremeta4cat:DEV_003_Thermo_KAlpha_XPS + title: Thermo Scientific K-Alpha+ XPS spectrometer + - id: coremeta4cat:DEV_004_AlKalpha_source + title: Al K-alpha monochromatic X-ray source (1486.6 eV, 72 W) + evaluated_entity: + - id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined) + description: 15 wt% NiO on CeO2 support, calcined at 500 deg C + realized_plan: + title: X-ray photoelectron spectroscopy (XPS) + description: 'monochromatic Al K-alpha (1486.6 eV); base pressure 5e-9 mbar; survey + scan: 0-1350 eV, 1.0 eV step, 50 ms dwell, 3 scans, pass energy 200 eV; high-resolution + regions: Ni 2p3/2 (845-895 eV), Ce 3d (875-935 eV), O 1s (525-540 eV), C 1s + (280-295 eV); step size 0.1 eV, 20 scans each, pass energy 50 eV; spot size + 400 um; lens mode: large area XL; charge compensation: dual-beam flood gun (1 + eV electrons + 10 eV Ar+); binding energy scale calibrated to C 1s adventitious + carbon at 284.8 eV; Shirley background subtraction; peak fitting: Voigt profiles + (CasaXPS v2.3.25); atomic concentrations from Scofield sensitivity factors corrected + for transmission function' + id: coremeta4cat:CHAR_003_XPS_method + activity_designator: Characterization + sample_state: + - powder + sample_description: + - NiO/CeO2 co-precipitated catalyst (SYNTH_002), calcined at 500 deg C, as-prepared + (non-reduced), ca. 10 mg pressed into indium foil + sample_preparation: + - lightly pressed into indium foil to obtain flat surface; mounted on sample stub + with copper tape; no Ar+ sputtering performed + has_sample_pretreatment: + - value: outgassed in XPS load-lock chamber at < 1e-7 mbar for 12 h before transfer + to analysis chamber (< 5e-9 mbar) + detector_type: + - 128-channel 2D delay-line detector (DLD) +- id: coremeta4cat:CHAR_004_TPR_NiO_CeO2 + carried_out_by: + - id: coremeta4cat:DEV_005_Micromeritics_AutoChem + title: Micromeritics AutoChem II 2920 chemisorption analyzer + evaluated_entity: + - id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined) + description: 15 wt% NiO on CeO2, calcined at 500 deg C / 4 h + realized_plan: + title: H2 temperature-programmed reduction (H2-TPR) + description: 'reducing gas: 5 vol% H2/Ar, total flow 50 mL/min (calibrated Brooks + MFC); temperature programme: 50 deg C to 900 deg C at 10 deg C/min; isothermal + hold: 30 min at 900 deg C; H2O trap: molecular sieve 3A between reactor outlet + and TCD to prevent TCD signal interference; baseline: Ar flow for 30 min at + 50 deg C before switching to H2/Ar; H2 consumption quantified by integration + of TCD signal, calibrated against CuO reference standard (99.9%, 10 mg, single + reduction peak at 310 deg C); NiO reduction: expected peaks at 280-350 deg C + (NiO weakly interacting with CeO2) and 400-600 deg C (NiO strongly interacting); + CeO2 surface reduction: 600-900 deg C' + id: coremeta4cat:CHAR_004_TPR_method + activity_designator: Characterization + sample_description: + - NiO/CeO2 calcined at 500 deg C; 50 mg packed in quartz U-tube reactor (4 mm ID); + quartz wool plugs above and below bed + has_sample_pretreatment: + - value: 'oxidative pretreatment: 10 vol% O2/Ar (50 mL/min) at 300 deg C for 30 + min; cool to 50 deg C under Ar purge' + detector_type: + - thermal conductivity detector (TCD), Ar carrier gas reference channel +- id: coremeta4cat:SIM_002_MD_Ni_CeO2_111 + evaluated_entity: + - id: coremeta4cat:SLAB_002_CeO2_111_Ni13 + title: CeO2(111) surface slab with supported 13-atom Ni cluster + description: 6-layer CeO2(111) p(4x4) slab (256 CeO2 formula units, 768 atoms + total); bottom 3 layers fixed during MD; 13-atom cuboctahedral Ni cluster adsorbed + on three-fold hollow O site; 20 Ang vacuum layer; 3D periodic boundary conditions + realized_plan: + title: ReaxFF molecular dynamics (NVT, 800 deg C) + description: 'force field: ReaxFF C/H/Ni/O parametrisation (van Duin et al. 2012, + DOI: 10.1021/jp210484t); ensemble: NVT with Nose-Hoover thermostat (tau = 100 + fs) at 800 deg C (1073 K); integration timestep: 0.5 fs; total simulation time: + 1 ns (2,000,000 steps); equilibration phase: 200 ps (400,000 steps) discarded; + production phase: 800 ps (1,600,000 steps) used for analysis; sampling interval: + every 1000 steps (0.5 ps); bond order cutoff: C-O 0.3, Ni-O 0.3 (fix reax/c/bonds); + radial distribution functions computed with OVITO using 0.05 Ang bin width; + common-neighbour analysis (CNA) to track Ni cluster crystallographic ordering' + id: coremeta4cat:SIM_002_MD_method + activity_designator: Simulation + software_package: + - LAMMPS (29 Sep 2021 stable release, OpenMP build) + - OVITO 3.7.11 (structure analysis, RDF, CNA, cluster tracking) + calculated_property: + - value: 1.52 J/m2 + description: CeO2(111) cleavage surface energy (clean slab without Ni cluster, + computed from relaxed DFT-D3 reference at 0 K, used as force field validation + benchmark) + - value: -1.83 eV/atom + description: time-averaged Ni-CeO2 adhesion energy per Ni atom (13-atom cluster) + relative to bulk Ni cohesive energy and clean CeO2(111) slab; computed from + 800 ps production trajectory + - value: 3.8 Ang + description: first-shell Ni-O coordination distance at Ni cluster / CeO2 interface + (peak of Ni-O radial distribution function, production trajectory average) + - value: '0.42' + description: fraction of Ni atoms in direct contact with CeO2 surface (Ni-O bond + order > 0.3) averaged over production trajectory; measures cluster wetting / + spreading +is_about_entity: +- id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst + description: 15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 + deg C / 4 h, active phase Ni0 formed by in situ reduction +- id: coremeta4cat:SLAB_002_CeO2_111_Ni13 + title: Ni13/CeO2(111) computational model + description: 13-atom cuboctahedral Ni cluster on 6-layer CeO2(111) p(4x4) periodic + slab; ReaxFF MD model representing Ni/CeO2 metal-support interface +is_about_activity: +- id: coremeta4cat:REAC_002_DRM_NiCeO2 + title: + - dry methane reforming catalytic activity test (600-800 deg C, 20 h) + had_input_entity: + - id: coremeta4cat:FEED_004_CH4_DRM + title: methane feed (99.995%, Linde) + description: 'CH4 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC' + - id: coremeta4cat:FEED_005_CO2_DRM + title: CO2 feed (99.998%, Linde) + description: 'CO2 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC' + - id: coremeta4cat:FEED_006_N2_standard + title: N2 internal standard (99.999%, Linde) + description: 'N2 flow: 10 mL/min (STP); used as internal standard for GC molar + balance' + used_reactant: + - id: https://pubchem.ncbi.nlm.nih.gov/compound/297 + title: CH4 (99.995% purity, Linde) + - id: https://pubchem.ncbi.nlm.nih.gov/compound/280 + title: CO2 (99.998% purity, Linde) + - id: https://pubchem.ncbi.nlm.nih.gov/compound/947 + title: N2 balance (99.999% purity, internal standard for GC quantification) + used_catalyst: + - id: coremeta4cat:CAT_002_NiCeO2 + title: Ni/CeO2 + description: Ni0 after in situ reduction of NiO/CeO2 + used_reactor: + - id: coremeta4cat:REACT_003_FixedBed_DRM + title: quartz fixed-bed plug-flow reactor (DRM) + description: 'quartz tube reactor, 8 mm inner diameter, 30 cm length; catalyst + bed: 200 mg NiO/CeO2 (250-500 um sieve fraction) diluted 1:2 (mass) with inert + SiC chips (500 um); thermocouple inserted into catalyst bed centre; backpressure + regulator at outlet (1 bar); reactor surrounded by ceramic-fibre furnace with + PID temperature controller; mass flow controllers (Brooks SLA5850) for CH4, + CO2, N2' + product_identification_method: + - title: online dual-column gas chromatography (TCD) + description: 'Shimadzu GC-2014 with TCD detector (Ar carrier gas); column 1: HayeSep + D (2 m x 1/8 in) for CO2, CH4 separation; column 2: Molecular Sieve 5A (2 m + x 1/8 in) for CO, H2, N2, CH4 separation; 10-port Valco valve for column switching; + oven temperature: 50 deg C isothermal; TCD temperature: 250 deg C; injection: + automated gas sampling valve, 1 mL loop; analysis cycle: 10 min; calibration: + certified gas standard (Air Liquide CRYSTAL mixture: H2 5%, CO 5%, CH4 5%, CO2 + 10%, N2 balance); CH4 conversion, CO2 conversion, H2/CO ratio, and carbon balance + calculated from N2-normalised molar flows' + id: coremeta4cat:REAC_002_GC_method + catalyst_quantity: + - value: 0.2 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + reactor_temperature_range: + - min_value: 600.0 + max_value: 800.0 + unit: https://qudt.org/vocab/unit/DEG_C + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + has_atmosphere: + - value: CH4/CO2/N2 = 45:45:10 vol%, total flow 100 mL/min (STP), GHSV = 30000 mL/(g*h) + experiment_pressure: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/ATM + feed_composition_range: + - description: 'stoichiometric DRM: CH4/CO2 = 1:1 (molar)' + - description: 'CO2-rich condition: CH4/CO2 = 1:1.5 to suppress carbon deposition' + has_experiment_duration: + value: 20.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/HR diff --git a/examples/output/CatalysisDataset-2d6m-exeb.json b/examples/output/CatalysisDataset-2d6m-exeb.json new file mode 100644 index 000000000..534052b8b --- /dev/null +++ b/examples/output/CatalysisDataset-2d6m-exeb.json @@ -0,0 +1,913 @@ +{ + "id": "hdl:21.11165/4cat/2d6m-exeb", + "description": [ + "Steady-state methanation kinetics screening dataset covering 16 valid experimental runs (Exp2,3,4,7,8,9,11,12,13,14,15,16,17,18,19,20 -- Exp1, Exp5, Exp6, Exp10 excluded by the data providers, see ReadMe.txt) over 16 distinct supported Ni catalysts (Al2O3, SiO2, ZrO2, TiO2, MgAl2O4 supports; 5-40.8 wt% Ni) in isothermal cylindrical fixed-bed reactors. Three reaction types were studied depending on feed gas composition: CO methanation (4 runs), CO2 methanation (8 runs), and mixed CO/CO2 co-methanation (4 runs). Conversion was determined from outlet gas composition analysis. Related publication: DOI 10.1021/acs.iecr.1c00389." + ], + "title": [ + "Dataset for Publication: Reaction Kinetics of CO and CO2 Methanation over Nickel" + ], + "was_generated_by": [ + { + "id": "coremeta4cat:CHAR_2d6m-exeb_outlet_gas_analysis", + "title": [ + "Outlet gas composition analysis (all 16 runs)" + ], + "description": [ + "Steady-state outlet gas composition analysis used to determine CO/CO2 conversion for all 16 catalyst screening runs (CO methanation: Exp2, 3, 4, 12; CO2 methanation: Exp7, 8, 9, 13, 14, 15, 16, 17; mixed CO/CO2 methanation: Exp11, 18, 19, 20). Dataset files do not name a specific instrument model; gas chromatography is the standard analytical method for this reaction class and is assumed here." + ], + "other_identifier": [ + { + "description": "Related publication DOI", + "notation": "doi:10.1021/acs.iecr.1c00389" + } + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_2d6m-exeb_GC", + "title": "gas chromatograph", + "description": "Instrument model not specified in the source dataset files." + } + ], + "rdf_type": { + "id": "VOC4CAT:0000130", + "title": "gas chromatography" + }, + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_2d6m-exeb_all", + "title": "16 supported Ni catalyst samples (this screening series)", + "description": "Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%, screened for CO methanation, CO2 methanation, and mixed CO/CO2 methanation (see the corresponding CatalyticReaction entries for per-catalyst detail: used_catalyst in coremeta4cat:REAC_2d6m-exeb_CO_methanation, coremeta4cat:REAC_2d6m-exeb_CO2_methanation, coremeta4cat:REAC_2d6m-exeb_mixed_methanation)." + } + ], + "realized_plan": { + "title": "Outlet gas GC method", + "description": "Analytical protocol for determining reactant/product mole fractions from the reactor outlet stream. Method parameters not specified in the source dataset files.", + "id": "coremeta4cat:CHAR_2d6m-exeb_GC_method" + }, + "activity_designator": "Characterization" + } + ], + "creator": [ + { + "name": [ + "Schmider, Daniel" + ] + }, + { + "name": [ + "Maier, Lubow" + ] + }, + { + "name": [ + "Deutschmann, Olaf" + ] + } + ], + "dataset_distribution": [ + { + "access_URL": [ + { + "title": "Repository landing page", + "id": "https://hdl.handle.net/21.11165/4cat/2d6m-exeb" + } + ], + "description": [ + "Repository landing page providing access to the per-experiment CSV/JSON data files." + ], + "licence": { + "title": "CC BY 4.0", + "id": "https://creativecommons.org/licenses/by/4.0/" + } + } + ], + "keyword": [ + "Chemistry", + "Catalysis", + "Heterogeneous catalysis", + "CO methanation", + "CO2 methanation", + "Nickel catalyst", + "Fixed-bed reactor" + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/2d6m-exeb" + }, + { + "description": "Related publication DOI", + "notation": "doi:10.1021/acs.iecr.1c00389" + } + ], + "publisher": { + "name": [ + "NFDI4Cat Central Data Repository" + ] + }, + "is_about_entity": [ + { + "id": "coremeta4cat:CAT_2d6m-exeb_all", + "title": "16 supported Ni catalyst samples (this screening series)", + "description": "Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%. See used_catalyst under is_about_activity above for per-sample detail (particle size, BET surface area, catalyst mass)." + } + ], + "is_about_activity": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO_methanation", + "title": [ + "CO methanation catalyst screening (4 Ni catalysts)" + ], + "description": [ + "Catalytic CO methanation (CO + 3H2 -> CH4 + H2O) screened over 4 supported Ni catalysts (Al2O3, SiO2, ZrO2 supports; 10-20 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO conversion measured as a function of superficial velocity and temperature. Source runs: Exp2, Exp3, Exp4, Exp12 (Ni/Al2O3 x2, Ni/SiO2, Ni/ZrO2). Total pressure ~100-101.3 kPa in all four runs." + ], + "other_identifier": [ + { + "description": "Related publication DOI", + "notation": "doi:10.1021/acs.iecr.1c00389" + } + ], + "rdf_type": { + "id": "VOC4CAT:0007010", + "title": "CO methanation" + }, + "used_reactant": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO", + "title": "carbon monoxide", + "rdf_type": { + "id": "CHEBI:17245", + "title": "carbon monoxide" + }, + "has_concentration": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", + "description": "Feed CO mole fraction ranges 1-25% across the 4 runs (Exp2, Exp3, Exp4, Exp12 inlet.mole_fractions.CO)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + } + ] + }, + { + "id": "coremeta4cat:REAC_2d6m-exeb_H2", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + }, + "has_concentration": [ + { + "value": 50.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", + "description": "Feed H2 mole fraction ranges 50-75% across the 4 runs", + "unit": "https://qudt.org/vocab/unit/PERCENT" + } + ] + } + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp2", + "title": "20 wt% Ni/Al2O3 (Exp2)", + "has_quantitative_attribute": [ + { + "value": 20.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "Ni loading (Exp2_metadata.json: catalyst.metal_loading)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 630.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "description": "Particle diameter (Exp2_metadata.json: catalyst.particles_mean_diameter)", + "unit": "https://qudt.org/vocab/unit/MicroM" + }, + { + "value": 14.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (Exp2_metadata.json: catalyst.specific_surface_area)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + }, + { + "value": 0.5, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "description": "Catalyst bed mass (Exp2_metadata.json: catalyst.mass)", + "unit": "https://qudt.org/vocab/unit/GM" + } + ], + "has_physical_state": "SOLID" + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp3", + "title": "20 wt% Ni/Al2O3 (Exp3)", + "has_quantitative_attribute": [ + { + "value": 20.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "Ni loading (Exp3_metadata.json: catalyst.metal_loading)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 375.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "description": "Particle diameter (Exp3_metadata.json: catalyst.particles_mean_diameter)", + "unit": "https://qudt.org/vocab/unit/MicroM" + }, + { + "value": 3.56, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (Exp3_metadata.json: 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"http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (Exp4_metadata.json: catalyst.specific_surface_area)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + }, + { + "value": 0.05, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "description": "Catalyst bed mass (Exp4_metadata.json: catalyst.mass)", + "unit": "https://qudt.org/vocab/unit/GM" + } + ], + "has_physical_state": "SOLID" + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp12", + "title": "10 wt% Ni/ZrO2 (Exp12)", + "has_quantitative_attribute": [ + { + "value": 10.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "Ni loading (Exp12_metadata.json: catalyst.metal_loading)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 265.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "description": "Particle diameter (Exp12_metadata.json: catalyst.particles_mean_diameter)", + "unit": "https://qudt.org/vocab/unit/MicroM" + }, + { + "value": 3.06, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (Exp12_metadata.json: catalyst.specific_surface_area)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + }, + { + "value": 0.05, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "description": "Catalyst bed mass (Exp12_metadata.json: catalyst.mass)", + "unit": "https://qudt.org/vocab/unit/GM" + } + ], + "has_physical_state": "SOLID" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO_reactor", + "title": "isothermal cylindrical fixed-bed reactors", + "description": "Cylindrical fixed-bed reactors, radius 3-10 mm across the 4 runs, isothermal operation." + } + ], + "product_identification_method": [ + { + "title": "CO conversion from outlet gas composition", + "description": "CO conversion (dimensionless, 0-1) calculated from inlet and outlet CO concentrations. Specific analytical instrument not stated in dataset files; gas chromatography is the standard method for this reaction.", + "id": "coremeta4cat:REAC_2d6m-exeb_CO_product_id" + } + ], + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "reaction_name": [ + "CO methanation" + ], + "reactor_temperature_range": [ + { + "description": "Overall temperature range explored across all 4 CO methanation runs", + "min_value": 423.0, + "max_value": 874.6, + "unit": "https://qudt.org/vocab/unit/K", + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature" + } + ], + "experiment_pressure": [ + { + "value": 100.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "description": "~100-101.3 kPa in all 4 runs", + "unit": "https://qudt.org/vocab/unit/KiloPA" + } + ] + }, + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO2_methanation", + "title": [ + "CO2 methanation catalyst screening (8 Ni catalysts)" + ], + "description": [ + "Catalytic CO2 methanation (CO2 + 4H2 -> CH4 + 2H2O) screened over 8 supported Ni catalysts (Al2O3, SiO2, ZrO2, MgAl2O4 supports; 10-40.8 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO2 conversion measured as a function of superficial velocity and temperature. Source runs: Exp7, Exp8, Exp9, Exp13, Exp14, Exp15, Exp16, Exp17 (Ni/Al2O3 x4, Ni/MgAl2O4 x2, Ni/ZrO2, Ni/SiO2). Total pressure ~100-101.3 kPa in all runs except Exp9 (800 kPa, an outlier within this series)." + ], + "other_identifier": [ + { + "description": "Related publication DOI", + "notation": "doi:10.1021/acs.iecr.1c00389" + } + ], + "rdf_type": { + "id": "VOC4CAT:0007011", + "title": "CO2 methanation" + }, + "used_reactant": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO2", + "title": "carbon dioxide", + "rdf_type": { + "id": "CHEBI:16526", + "title": "carbon dioxide" + }, + "has_concentration": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", + "description": "Feed CO2 mole fraction ranges 1-22.2% across the 8 runs (inlet.mole_fractions.CO2)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + } + ] + }, + { + "id": "coremeta4cat:REAC_2d6m-exeb_H2_CO2series", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + }, + "has_concentration": [ + { + "value": 5.1, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", + "description": "Feed H2 mole fraction ranges 5.1-77.8% across the 8 runs", + "unit": "https://qudt.org/vocab/unit/PERCENT" + } + ] + } + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp7", + "title": "10 wt% Ni/MgAl2O4 (Exp7)", + "has_quantitative_attribute": [ + { + "value": 10.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "Ni loading (Exp7_metadata.json: catalyst.metal_loading)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 335.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "description": "Particle diameter (Exp7_metadata.json: catalyst.particles_mean_diameter)", + "unit": "https://qudt.org/vocab/unit/MicroM" + }, + { + "value": 4.55, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (Exp7_metadata.json: catalyst.specific_surface_area)", + "unit": 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Specific analytical instrument not stated in dataset files; gas chromatography is the standard method for this reaction.", + "id": "coremeta4cat:REAC_2d6m-exeb_mixed_product_id" + } + ], + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "reaction_name": [ + "CO/CO2 co-methanation" + ], + "reactor_temperature_range": [ + { + "description": "Overall temperature range explored across all 4 mixed CO/CO2 methanation runs", + "min_value": 428.3, + "max_value": 672.2, + "unit": "https://qudt.org/vocab/unit/K", + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature" + } + ], + "experiment_pressure": [ + { + "value": 100.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "description": "~100 kPa in all 4 runs", + "unit": "https://qudt.org/vocab/unit/KiloPA" + } + ] + } + ], + "rdf_type": { + "id": "VOC4CAT:0007001", + "title": "heterogeneous catalysis" + }, + "@type": "CatalysisDataset" +} \ No newline at end of file diff --git a/examples/output/CatalysisDataset-2d6m-exeb.ttl b/examples/output/CatalysisDataset-2d6m-exeb.ttl new file mode 100644 index 000000000..2e218e955 --- /dev/null +++ b/examples/output/CatalysisDataset-2d6m-exeb.ttl @@ -0,0 +1,666 @@ +@prefix CHEBI: . +@prefix CHMO: . +@prefix OBI: . +@prefix PATO: . +@prefix RO: . +@prefix RXNO: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix adms: . +@prefix coremeta4cat: . +@prefix dcat: . +@prefix dcterms: . +@prefix foaf: . +@prefix prov: . +@prefix qudt: . +@prefix rdfs: . +@prefix schema1: . +@prefix skos: . +@prefix xsd: . + + a dcterms:LicenseDocument ; + dcterms:title "CC BY 4.0" . + + a rdfs:Resource, + dcat:Dataset, + VOC4CAT:0007001 ; + dcterms:creator [ a foaf:Agent ; + foaf:name "Deutschmann, Olaf" ], + [ a foaf:Agent ; + foaf:name "Maier, Lubow" ], + [ a foaf:Agent ; + foaf:name "Schmider, Daniel" ] ; + dcterms:description "Steady-state methanation kinetics screening dataset covering 16 valid experimental runs (Exp2,3,4,7,8,9,11,12,13,14,15,16,17,18,19,20 -- Exp1, Exp5, Exp6, Exp10 excluded by the data providers, see ReadMe.txt) over 16 distinct supported Ni catalysts (Al2O3, SiO2, ZrO2, TiO2, MgAl2O4 supports; 5-40.8 wt% Ni) in isothermal cylindrical fixed-bed reactors. Three reaction types were studied depending on feed gas composition: CO methanation (4 runs), CO2 methanation (8 runs), and mixed CO/CO2 co-methanation (4 runs). Conversion was determined from outlet gas composition analysis. Related publication: DOI 10.1021/acs.iecr.1c00389." ; + dcterms:publisher [ a foaf:Agent ; + foaf:name "NFDI4Cat Central Data Repository" ] ; + dcterms:subject coremeta4cat:CAT_2d6m-exeb_all, + coremeta4cat:REAC_2d6m-exeb_CO2_methanation, + coremeta4cat:REAC_2d6m-exeb_CO_methanation, + coremeta4cat:REAC_2d6m-exeb_mixed_methanation ; + dcterms:title "Dataset for Publication: Reaction Kinetics of CO and CO2 Methanation over Nickel", + "Repository landing page" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/2d6m-exeb" ], + [ a adms:Identifier ; + dcterms:description "Related publication DOI" ; + skos:notation "doi:10.1021/acs.iecr.1c00389" ] ; + dcat:distribution [ a dcat:Distribution ; + dcterms:description "Repository landing page providing access to the per-experiment CSV/JSON data files." ; + dcterms:license ; + dcat:accessURL ] ; + dcat:keyword "CO methanation", + "CO2 methanation", + "Catalysis", + "Chemistry", + "Fixed-bed reactor", + "Heterogeneous catalysis", + "Nickel catalyst" ; 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+ qudt:hasQuantityKind ; + qudt:unit ; + prov:value "8.72"^^xsd:float ] ; + dcterms:title "15 wt% Ni/Al2O3 (Exp16)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_2d6m-exeb_Exp17 a SIO:010344 ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Catalyst bed mass (Exp17_metadata.json: catalyst.mass)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.2"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Ni loading (Exp17_metadata.json: catalyst.metal_loading)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "10.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (Exp17_metadata.json: catalyst.specific_surface_area)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "3.84"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Particle diameter (Exp17_metadata.json: catalyst.particles_mean_diameter)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "335.0"^^xsd:float ] ; + dcterms:title "10 wt% Ni/MgAl2O4 (Exp17)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_2d6m-exeb_Exp18 a SIO:010344 ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Catalyst bed mass (Exp18_metadata.json: catalyst.mass)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.18"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Particle diameter (Exp18_metadata.json: catalyst.particles_mean_diameter)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "3000.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (Exp18_metadata.json: catalyst.specific_surface_area)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.1"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Ni loading (Exp18_metadata.json: catalyst.metal_loading)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.0"^^xsd:float ] ; + dcterms:title "5 wt% Ni/SiO2 (Exp18)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_2d6m-exeb_Exp19 a SIO:010344 ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "BET specific surface area (Exp19_metadata.json: catalyst.specific_surface_area)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "14.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Particle diameter (Exp19_metadata.json: catalyst.particles_mean_diameter)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "630.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst bed mass (Exp19_metadata.json: catalyst.mass)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.15"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Ni loading (Exp19_metadata.json: catalyst.metal_loading)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.0"^^xsd:float ] ; + dcterms:title "5 wt% Ni/TiO2 (Exp19)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_2d6m-exeb_Exp2 a SIO:010344 ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Ni loading (Exp2_metadata.json: catalyst.metal_loading)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "20.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Particle diameter (Exp2_metadata.json: catalyst.particles_mean_diameter)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "630.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst bed mass (Exp2_metadata.json: catalyst.mass)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.5"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (Exp2_metadata.json: catalyst.specific_surface_area)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "14.0"^^xsd:float ] ; + dcterms:title "20 wt% Ni/Al2O3 (Exp2)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_2d6m-exeb_Exp20 a SIO:010344 ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Catalyst bed mass (Exp20_metadata.json: catalyst.mass)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.15"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Particle diameter (Exp20_metadata.json: catalyst.particles_mean_diameter)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "220.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Ni loading (Exp20_metadata.json: catalyst.metal_loading)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (Exp20_metadata.json: catalyst.specific_surface_area)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.897"^^xsd:float ] ; + dcterms:title "5 wt% Ni/Al2O3 (Exp20)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_2d6m-exeb_Exp3 a SIO:010344 ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Ni loading (Exp3_metadata.json: catalyst.metal_loading)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "20.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (Exp3_metadata.json: catalyst.specific_surface_area)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "3.56"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Particle diameter (Exp3_metadata.json: catalyst.particles_mean_diameter)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "375.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst bed mass (Exp3_metadata.json: catalyst.mass)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.2"^^xsd:float ] ; + dcterms:title "20 wt% Ni/Al2O3 (Exp3)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_2d6m-exeb_Exp4 a SIO:010344 ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Particle diameter (Exp4_metadata.json: catalyst.particles_mean_diameter)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "265.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst bed mass (Exp4_metadata.json: catalyst.mass)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.05"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (Exp4_metadata.json: catalyst.specific_surface_area)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.81"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Ni loading (Exp4_metadata.json: catalyst.metal_loading)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "10.0"^^xsd:float ] ; + dcterms:title "10 wt% Ni/SiO2 (Exp4)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_2d6m-exeb_Exp7 a SIO:010344 ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Particle diameter (Exp7_metadata.json: catalyst.particles_mean_diameter)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "335.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Ni loading (Exp7_metadata.json: catalyst.metal_loading)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "10.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst bed mass (Exp7_metadata.json: catalyst.mass)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.2"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (Exp7_metadata.json: catalyst.specific_surface_area)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "4.55"^^xsd:float ] ; + dcterms:title "10 wt% Ni/MgAl2O4 (Exp7)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_2d6m-exeb_Exp8 a SIO:010344 ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Particle diameter (Exp8_metadata.json: catalyst.particles_mean_diameter)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "375.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (Exp8_metadata.json: catalyst.specific_surface_area)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "3.56"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Ni loading (Exp8_metadata.json: catalyst.metal_loading)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "20.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst bed mass (Exp8_metadata.json: catalyst.mass)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.2"^^xsd:float ] ; + dcterms:title "20 wt% Ni/Al2O3 (Exp8)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_2d6m-exeb_Exp9 a SIO:010344 ; + dcterms:description "High Ni-loading Al2O3-supported catalyst; this run also used an elevated feed pressure of 800 kPa, an outlier relative to the other runs in this series (~100-101.3 kPa)." ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Catalyst bed mass (Exp9_metadata.json: catalyst.mass)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.025"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (Exp9_metadata.json: catalyst.specific_surface_area)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "8.28"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Ni loading (Exp9_metadata.json: catalyst.metal_loading)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "40.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Particle diameter (Exp9_metadata.json: catalyst.particles_mean_diameter)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "175.0"^^xsd:float ] ; + dcterms:title "40.8 wt% Ni/Al2O3 (Exp9)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CHAR_2d6m-exeb_GC_method a OBI:0000272 ; + dcterms:description "Analytical protocol for determining reactant/product mole fractions from the reactor outlet stream. Method parameters not specified in the source dataset files." ; + dcterms:title "Outlet gas GC method" . + +coremeta4cat:CHAR_2d6m-exeb_outlet_gas_analysis a VOC4CAT:0000130, + "Characterization" ; + dcterms:description "Steady-state outlet gas composition analysis used to determine CO/CO2 conversion for all 16 catalyst screening runs (CO methanation: Exp2, 3, 4, 12; CO2 methanation: Exp7, 8, 9, 13, 14, 15, 16, 17; mixed CO/CO2 methanation: Exp11, 18, 19, 20). Dataset files do not name a specific instrument model; gas chromatography is the standard analytical method for this reaction class and is assumed here." ; + dcterms:title "Outlet gas composition analysis (all 16 runs)" ; + adms:identifier [ a adms:Identifier ; + dcterms:description "Related publication DOI" ; + skos:notation "doi:10.1021/acs.iecr.1c00389" ] ; + prov:used coremeta4cat:CAT_2d6m-exeb_all, + coremeta4cat:CHAR_2d6m-exeb_GC_method ; + prov:wasAssociatedWith coremeta4cat:DEV_2d6m-exeb_GC . + +coremeta4cat:DEV_2d6m-exeb_GC a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "gas chromatograph" . + +coremeta4cat:REAC_2d6m-exeb_CO a CHEBI:17245, + SIO:010411 ; + dcterms:title "carbon monoxide" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed CO mole fraction ranges 1-25% across the 4 runs (Exp2, Exp3, Exp4, Exp12 inlet.mole_fractions.CO)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO2 a CHEBI:16526, + SIO:010411 ; + dcterms:title "carbon dioxide" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed CO2 mole fraction ranges 1-22.2% across the 8 runs (inlet.mole_fractions.CO2)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO2_methanation a coremeta4cat:CatalyticReaction, + VOC4CAT:0007011 ; + RO:0004009 coremeta4cat:REAC_2d6m-exeb_CO2, + coremeta4cat:REAC_2d6m-exeb_H2_CO2series ; + RXNO:0000425 coremeta4cat:CAT_2d6m-exeb_Exp13, + coremeta4cat:CAT_2d6m-exeb_Exp14, + coremeta4cat:CAT_2d6m-exeb_Exp15, + coremeta4cat:CAT_2d6m-exeb_Exp16, + coremeta4cat:CAT_2d6m-exeb_Exp17, + coremeta4cat:CAT_2d6m-exeb_Exp7, + coremeta4cat:CAT_2d6m-exeb_Exp8, + coremeta4cat:CAT_2d6m-exeb_Exp9 ; + dcterms:description "Catalytic CO2 methanation (CO2 + 4H2 -> CH4 + 2H2O) screened over 8 supported Ni catalysts (Al2O3, SiO2, ZrO2, MgAl2O4 supports; 10-40.8 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO2 conversion measured as a function of superficial velocity and temperature. Source runs: Exp7, Exp8, Exp9, Exp13, Exp14, Exp15, Exp16, Exp17 (Ni/Al2O3 x4, Ni/MgAl2O4 x2, Ni/ZrO2, Ni/SiO2). Total pressure ~100-101.3 kPa in all runs except Exp9 (800 kPa, an outlier within this series)." ; + dcterms:title "CO2 methanation catalyst screening (8 Ni catalysts)" ; + adms:identifier [ a adms:Identifier ; + dcterms:description "Related publication DOI" ; + skos:notation "doi:10.1021/acs.iecr.1c00389" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_2d6m-exeb_CO2_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_2d6m-exeb_CO2_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "~100-101.3 kPa in 7 of the 8 runs; Exp9 used 800 kPa (see used_catalyst description)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "100.0"^^xsd:float ] ; + VOC4CAT:0007009 "CO2 methanation" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Overall temperature range explored across all 8 CO2 methanation runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "1114.4"^^xsd:float ; + coremeta4cat:minValue "405.1"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO2_mixed a CHEBI:16526, + SIO:010411 ; + dcterms:title "carbon dioxide" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed CO2 mole fraction ranges 6-17% across the 4 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "6.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO2_product_id a OBI:0000272 ; + dcterms:description "CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet CO2 concentrations. Specific analytical instrument not stated in dataset files; gas chromatography is the standard method for this reaction." ; + dcterms:title "CO2 conversion from outlet gas composition" . + +coremeta4cat:REAC_2d6m-exeb_CO2_reactor a VOC4CAT:0007018 ; + dcterms:description "Cylindrical fixed-bed reactors, radius 3-10 mm across the 8 runs, isothermal operation." ; + dcterms:title "isothermal cylindrical fixed-bed reactors" . + +coremeta4cat:REAC_2d6m-exeb_CO_methanation a coremeta4cat:CatalyticReaction, + VOC4CAT:0007010 ; + RO:0004009 coremeta4cat:REAC_2d6m-exeb_CO, + coremeta4cat:REAC_2d6m-exeb_H2 ; + RXNO:0000425 coremeta4cat:CAT_2d6m-exeb_Exp12, + coremeta4cat:CAT_2d6m-exeb_Exp2, + coremeta4cat:CAT_2d6m-exeb_Exp3, + coremeta4cat:CAT_2d6m-exeb_Exp4 ; + dcterms:description "Catalytic CO methanation (CO + 3H2 -> CH4 + H2O) screened over 4 supported Ni catalysts (Al2O3, SiO2, ZrO2 supports; 10-20 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO conversion measured as a function of superficial velocity and temperature. Source runs: Exp2, Exp3, Exp4, Exp12 (Ni/Al2O3 x2, Ni/SiO2, Ni/ZrO2). Total pressure ~100-101.3 kPa in all four runs." ; + dcterms:title "CO methanation catalyst screening (4 Ni catalysts)" ; + adms:identifier [ a adms:Identifier ; + dcterms:description "Related publication DOI" ; + skos:notation "doi:10.1021/acs.iecr.1c00389" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_2d6m-exeb_CO_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_2d6m-exeb_CO_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "~100-101.3 kPa in all 4 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "100.0"^^xsd:float ] ; + VOC4CAT:0007009 "CO methanation" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Overall temperature range explored across all 4 CO methanation runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "874.6"^^xsd:float ; + coremeta4cat:minValue "423.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO_mixed a CHEBI:17245, + SIO:010411 ; + dcterms:title "carbon monoxide" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed CO mole fraction; 0.6% in 3 of 4 runs, 6% in Exp18" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.6"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_CO_product_id a OBI:0000272 ; + dcterms:description "CO conversion (dimensionless, 0-1) calculated from inlet and outlet CO concentrations. Specific analytical instrument not stated in dataset files; gas chromatography is the standard method for this reaction." ; + dcterms:title "CO conversion from outlet gas composition" . + +coremeta4cat:REAC_2d6m-exeb_CO_reactor a VOC4CAT:0007018 ; + dcterms:description "Cylindrical fixed-bed reactors, radius 3-10 mm across the 4 runs, isothermal operation." ; + dcterms:title "isothermal cylindrical fixed-bed reactors" . + +coremeta4cat:REAC_2d6m-exeb_H2 a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed H2 mole fraction ranges 50-75% across the 4 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "50.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_H2_CO2series a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed H2 mole fraction ranges 5.1-77.8% across the 8 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.1"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_H2_mixed a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" ; + SIO:000008 [ a CHMO:0002820 ; + dcterms:description "Feed H2 mole fraction ranges 57-88% across the 4 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "57.0"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_mixed_methanation a coremeta4cat:CatalyticReaction, + VOC4CAT:0007010 ; + RO:0004009 coremeta4cat:REAC_2d6m-exeb_CO2_mixed, + coremeta4cat:REAC_2d6m-exeb_CO_mixed, + coremeta4cat:REAC_2d6m-exeb_H2_mixed ; + RXNO:0000425 coremeta4cat:CAT_2d6m-exeb_Exp11, + coremeta4cat:CAT_2d6m-exeb_Exp18, + coremeta4cat:CAT_2d6m-exeb_Exp19, + coremeta4cat:CAT_2d6m-exeb_Exp20 ; + dcterms:description "Catalytic co-methanation of a mixed CO/CO2 feed (CO + 3H2 -> CH4 + H2O; CO2 + 4H2 -> CH4 + 2H2O) screened over 4 supported Ni catalysts (ZrO2, SiO2, TiO2, Al2O3 supports; 5 wt% Ni in all 4) in cylindrical isothermal fixed-bed reactors (radius 3.77-6.5 mm across runs). Steady-state CO and CO2 conversion measured as a function of superficial velocity and temperature. Source runs: Exp11, Exp18, Exp19, Exp20. Total pressure ~100 kPa in all four runs." ; + dcterms:title "Mixed CO+CO2 methanation catalyst screening (4 Ni catalysts)" ; + adms:identifier [ a adms:Identifier ; + dcterms:description "Related publication DOI" ; + skos:notation "doi:10.1021/acs.iecr.1c00389" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_2d6m-exeb_mixed_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_2d6m-exeb_mixed_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "~100 kPa in all 4 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "100.0"^^xsd:float ] ; + VOC4CAT:0007009 "CO/CO2 co-methanation" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Overall temperature range explored across all 4 mixed CO/CO2 methanation runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "672.2"^^xsd:float ; + coremeta4cat:minValue "428.3"^^xsd:float ] . + +coremeta4cat:REAC_2d6m-exeb_mixed_product_id a OBI:0000272 ; + dcterms:description "CO and CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet gas concentrations. Specific analytical instrument not stated in dataset files; gas chromatography is the standard method for this reaction." ; + dcterms:title "CO and CO2 conversion from outlet gas composition" . + +coremeta4cat:REAC_2d6m-exeb_mixed_reactor a VOC4CAT:0007018 ; + dcterms:description "Cylindrical fixed-bed reactors, radius 3.77-6.5 mm across the 4 runs, isothermal operation." ; + dcterms:title "isothermal cylindrical fixed-bed reactors" . + +VOC4CAT:0000130 a schema1:DefinedTerm ; + schema1:name "gas chromatography" . + +VOC4CAT:0007011 a schema1:DefinedTerm ; + schema1:name "CO2 methanation" . + +CHEBI:16526 a schema1:DefinedTerm ; + schema1:name "carbon dioxide" . + +CHEBI:17245 a schema1:DefinedTerm ; + schema1:name "carbon monoxide" . + +coremeta4cat:CAT_2d6m-exeb_all a prov:Entity ; + dcterms:description "Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%, screened for CO methanation, CO2 methanation, and mixed CO/CO2 methanation (see the corresponding CatalyticReaction entries for per-catalyst detail: used_catalyst in coremeta4cat:REAC_2d6m-exeb_CO_methanation, coremeta4cat:REAC_2d6m-exeb_CO2_methanation, coremeta4cat:REAC_2d6m-exeb_mixed_methanation).", + "Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%. See used_catalyst under is_about_activity above for per-sample detail (particle size, BET surface area, catalyst mass)." ; + dcterms:title "16 supported Ni catalyst samples (this screening series)" . + +VOC4CAT:0007010 a schema1:DefinedTerm ; + schema1:name "CO methanation" . + +CHEBI:18276 a schema1:DefinedTerm ; + schema1:name "molecular hydrogen" . + +VOC4CAT:0007001 a schema1:DefinedTerm ; + schema1:name "heterogeneous catalysis" . + diff --git a/examples/output/CatalysisDataset-2d6m-exeb.yaml b/examples/output/CatalysisDataset-2d6m-exeb.yaml new file mode 100644 index 000000000..183c90de6 --- /dev/null +++ b/examples/output/CatalysisDataset-2d6m-exeb.yaml @@ -0,0 +1,619 @@ +id: hdl:21.11165/4cat/2d6m-exeb +description: +- 'Steady-state methanation kinetics screening dataset covering 16 valid experimental + runs (Exp2,3,4,7,8,9,11,12,13,14,15,16,17,18,19,20 -- Exp1, Exp5, Exp6, Exp10 excluded + by the data providers, see ReadMe.txt) over 16 distinct supported Ni catalysts (Al2O3, + SiO2, ZrO2, TiO2, MgAl2O4 supports; 5-40.8 wt% Ni) in isothermal cylindrical fixed-bed + reactors. Three reaction types were studied depending on feed gas composition: CO + methanation (4 runs), CO2 methanation (8 runs), and mixed CO/CO2 co-methanation + (4 runs). Conversion was determined from outlet gas composition analysis. Related + publication: DOI 10.1021/acs.iecr.1c00389.' +title: +- 'Dataset for Publication: Reaction Kinetics of CO and CO2 Methanation over Nickel' +was_generated_by: +- id: coremeta4cat:CHAR_2d6m-exeb_outlet_gas_analysis + title: + - Outlet gas composition analysis (all 16 runs) + description: + - 'Steady-state outlet gas composition analysis used to determine CO/CO2 conversion + for all 16 catalyst screening runs (CO methanation: Exp2, 3, 4, 12; CO2 methanation: + Exp7, 8, 9, 13, 14, 15, 16, 17; mixed CO/CO2 methanation: Exp11, 18, 19, 20). + Dataset files do not name a specific instrument model; gas chromatography is the + standard analytical method for this reaction class and is assumed here.' + other_identifier: + - description: Related publication DOI + notation: doi:10.1021/acs.iecr.1c00389 + carried_out_by: + - id: coremeta4cat:DEV_2d6m-exeb_GC + title: gas chromatograph + description: Instrument model not specified in the source dataset files. + rdf_type: + id: VOC4CAT:0000130 + title: gas chromatography + evaluated_entity: + - id: coremeta4cat:CAT_2d6m-exeb_all + title: 16 supported Ni catalyst samples (this screening series) + description: 'Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, + Ni loading 5-40.8 wt%, screened for CO methanation, CO2 methanation, and mixed + CO/CO2 methanation (see the corresponding CatalyticReaction entries for per-catalyst + detail: used_catalyst in coremeta4cat:REAC_2d6m-exeb_CO_methanation, coremeta4cat:REAC_2d6m-exeb_CO2_methanation, + coremeta4cat:REAC_2d6m-exeb_mixed_methanation).' + realized_plan: + title: Outlet gas GC method + description: Analytical protocol for determining reactant/product mole fractions + from the reactor outlet stream. Method parameters not specified in the source + dataset files. + id: coremeta4cat:CHAR_2d6m-exeb_GC_method + activity_designator: Characterization +creator: +- name: + - Schmider, Daniel +- name: + - Maier, Lubow +- name: + - Deutschmann, Olaf +dataset_distribution: +- access_URL: + - title: Repository landing page + id: https://hdl.handle.net/21.11165/4cat/2d6m-exeb + description: + - Repository landing page providing access to the per-experiment CSV/JSON data files. + licence: + title: CC BY 4.0 + id: https://creativecommons.org/licenses/by/4.0/ +keyword: +- Chemistry +- Catalysis +- Heterogeneous catalysis +- CO methanation +- CO2 methanation +- Nickel catalyst +- Fixed-bed reactor +other_identifier: +- notation: https://hdl.handle.net/21.11165/4cat/2d6m-exeb +- description: Related publication DOI + notation: doi:10.1021/acs.iecr.1c00389 +publisher: + name: + - NFDI4Cat Central Data Repository +is_about_entity: +- id: coremeta4cat:CAT_2d6m-exeb_all + title: 16 supported Ni catalyst samples (this screening series) + description: Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni + loading 5-40.8 wt%. See used_catalyst under is_about_activity above for per-sample + detail (particle size, BET surface area, catalyst mass). +is_about_activity: +- id: coremeta4cat:REAC_2d6m-exeb_CO_methanation + title: + - CO methanation catalyst screening (4 Ni catalysts) + description: + - 'Catalytic CO methanation (CO + 3H2 -> CH4 + H2O) screened over 4 supported Ni + catalysts (Al2O3, SiO2, ZrO2 supports; 10-20 wt% Ni) in cylindrical isothermal + fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO conversion measured + as a function of superficial velocity and temperature. Source runs: Exp2, Exp3, + Exp4, Exp12 (Ni/Al2O3 x2, Ni/SiO2, Ni/ZrO2). Total pressure ~100-101.3 kPa in + all four runs.' + other_identifier: + - description: Related publication DOI + notation: doi:10.1021/acs.iecr.1c00389 + rdf_type: + id: VOC4CAT:0007010 + title: CO methanation + used_reactant: + - id: coremeta4cat:REAC_2d6m-exeb_CO + title: carbon monoxide + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + has_concentration: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + description: Feed CO mole fraction ranges 1-25% across the 4 runs (Exp2, Exp3, + Exp4, Exp12 inlet.mole_fractions.CO) + unit: https://qudt.org/vocab/unit/PERCENT + - id: coremeta4cat:REAC_2d6m-exeb_H2 + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + has_concentration: + - value: 50.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + description: Feed H2 mole fraction ranges 50-75% across the 4 runs + unit: https://qudt.org/vocab/unit/PERCENT + used_catalyst: + - id: coremeta4cat:CAT_2d6m-exeb_Exp2 + title: 20 wt% Ni/Al2O3 (Exp2) + has_quantitative_attribute: + - value: 20.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp2_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 630.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp2_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 14.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp2_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.5 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp2_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp3 + title: 20 wt% Ni/Al2O3 (Exp3) + has_quantitative_attribute: + - value: 20.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp3_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 375.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp3_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 3.56 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp3_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.2 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp3_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp4 + title: 10 wt% Ni/SiO2 (Exp4) + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp4_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 265.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp4_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 2.81 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp4_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.05 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp4_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp12 + title: 10 wt% Ni/ZrO2 (Exp12) + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp12_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 265.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp12_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 3.06 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp12_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.05 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp12_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + used_reactor: + - id: coremeta4cat:REAC_2d6m-exeb_CO_reactor + title: isothermal cylindrical fixed-bed reactors + description: Cylindrical fixed-bed reactors, radius 3-10 mm across the 4 runs, + isothermal operation. + product_identification_method: + - title: CO conversion from outlet gas composition + description: CO conversion (dimensionless, 0-1) calculated from inlet and outlet + CO concentrations. Specific analytical instrument not stated in dataset files; + gas chromatography is the standard method for this reaction. + id: coremeta4cat:REAC_2d6m-exeb_CO_product_id + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + reaction_name: + - CO methanation + reactor_temperature_range: + - description: Overall temperature range explored across all 4 CO methanation runs + min_value: 423.0 + max_value: 874.6 + unit: https://qudt.org/vocab/unit/K + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + experiment_pressure: + - value: 100.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: ~100-101.3 kPa in all 4 runs + unit: https://qudt.org/vocab/unit/KiloPA +- id: coremeta4cat:REAC_2d6m-exeb_CO2_methanation + title: + - CO2 methanation catalyst screening (8 Ni catalysts) + description: + - 'Catalytic CO2 methanation (CO2 + 4H2 -> CH4 + 2H2O) screened over 8 supported + Ni catalysts (Al2O3, SiO2, ZrO2, MgAl2O4 supports; 10-40.8 wt% Ni) in cylindrical + isothermal fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO2 conversion + measured as a function of superficial velocity and temperature. Source runs: Exp7, + Exp8, Exp9, Exp13, Exp14, Exp15, Exp16, Exp17 (Ni/Al2O3 x4, Ni/MgAl2O4 x2, Ni/ZrO2, + Ni/SiO2). Total pressure ~100-101.3 kPa in all runs except Exp9 (800 kPa, an outlier + within this series).' + other_identifier: + - description: Related publication DOI + notation: doi:10.1021/acs.iecr.1c00389 + rdf_type: + id: VOC4CAT:0007011 + title: CO2 methanation + used_reactant: + - id: coremeta4cat:REAC_2d6m-exeb_CO2 + title: carbon dioxide + rdf_type: + id: CHEBI:16526 + title: carbon dioxide + has_concentration: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + description: Feed CO2 mole fraction ranges 1-22.2% across the 8 runs (inlet.mole_fractions.CO2) + unit: https://qudt.org/vocab/unit/PERCENT + - id: coremeta4cat:REAC_2d6m-exeb_H2_CO2series + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + has_concentration: + - value: 5.1 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + description: Feed H2 mole fraction ranges 5.1-77.8% across the 8 runs + unit: https://qudt.org/vocab/unit/PERCENT + used_catalyst: + - id: coremeta4cat:CAT_2d6m-exeb_Exp7 + title: 10 wt% Ni/MgAl2O4 (Exp7) + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp7_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 335.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp7_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 4.55 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp7_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 1.2 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp7_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp8 + title: 20 wt% Ni/Al2O3 (Exp8) + has_quantitative_attribute: + - value: 20.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp8_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 375.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp8_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 3.56 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp8_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.2 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp8_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp9 + title: 40.8 wt% Ni/Al2O3 (Exp9) + description: High Ni-loading Al2O3-supported catalyst; this run also used an elevated + feed pressure of 800 kPa, an outlier relative to the other runs in this series + (~100-101.3 kPa). + has_quantitative_attribute: + - value: 40.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp9_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 175.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp9_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 8.28 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp9_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.025 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp9_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp13 + title: 10 wt% Ni/ZrO2 (Exp13) + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp13_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 265.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp13_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 3.06 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp13_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.05 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp13_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp14 + title: 10 wt% Ni/SiO2 (Exp14) + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp14_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 265.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp14_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 2.81 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp14_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.05 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp14_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp15 + title: 20 wt% Ni/Al2O3 (Exp15) + has_quantitative_attribute: + - value: 20.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp15_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 750.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp15_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 1.76 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp15_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp16 + title: 15 wt% Ni/Al2O3 (Exp16) + has_quantitative_attribute: + - value: 15.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp16_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 630.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp16_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 8.72 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp16_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.3 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp16_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp17 + title: 10 wt% Ni/MgAl2O4 (Exp17) + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp17_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 335.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp17_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 3.84 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp17_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 1.2 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp17_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + used_reactor: + - id: coremeta4cat:REAC_2d6m-exeb_CO2_reactor + title: isothermal cylindrical fixed-bed reactors + description: Cylindrical fixed-bed reactors, radius 3-10 mm across the 8 runs, + isothermal operation. + product_identification_method: + - title: CO2 conversion from outlet gas composition + description: CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet + CO2 concentrations. Specific analytical instrument not stated in dataset files; + gas chromatography is the standard method for this reaction. + id: coremeta4cat:REAC_2d6m-exeb_CO2_product_id + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + reaction_name: + - CO2 methanation + reactor_temperature_range: + - description: Overall temperature range explored across all 8 CO2 methanation runs + min_value: 405.1 + max_value: 1114.4 + unit: https://qudt.org/vocab/unit/K + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + experiment_pressure: + - value: 100.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: ~100-101.3 kPa in 7 of the 8 runs; Exp9 used 800 kPa (see used_catalyst + description) + unit: https://qudt.org/vocab/unit/KiloPA +- id: coremeta4cat:REAC_2d6m-exeb_mixed_methanation + title: + - Mixed CO+CO2 methanation catalyst screening (4 Ni catalysts) + description: + - 'Catalytic co-methanation of a mixed CO/CO2 feed (CO + 3H2 -> CH4 + H2O; CO2 + + 4H2 -> CH4 + 2H2O) screened over 4 supported Ni catalysts (ZrO2, SiO2, TiO2, Al2O3 + supports; 5 wt% Ni in all 4) in cylindrical isothermal fixed-bed reactors (radius + 3.77-6.5 mm across runs). Steady-state CO and CO2 conversion measured as a function + of superficial velocity and temperature. Source runs: Exp11, Exp18, Exp19, Exp20. + Total pressure ~100 kPa in all four runs.' + other_identifier: + - description: Related publication DOI + notation: doi:10.1021/acs.iecr.1c00389 + rdf_type: + id: VOC4CAT:0007010 + title: CO methanation + used_reactant: + - id: coremeta4cat:REAC_2d6m-exeb_CO_mixed + title: carbon monoxide + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + has_concentration: + - value: 0.6 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + description: Feed CO mole fraction; 0.6% in 3 of 4 runs, 6% in Exp18 + unit: https://qudt.org/vocab/unit/PERCENT + - id: coremeta4cat:REAC_2d6m-exeb_CO2_mixed + title: carbon dioxide + rdf_type: + id: CHEBI:16526 + title: carbon dioxide + has_concentration: + - value: 6.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + description: Feed CO2 mole fraction ranges 6-17% across the 4 runs + unit: https://qudt.org/vocab/unit/PERCENT + - id: coremeta4cat:REAC_2d6m-exeb_H2_mixed + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + has_concentration: + - value: 57.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + description: Feed H2 mole fraction ranges 57-88% across the 4 runs + unit: https://qudt.org/vocab/unit/PERCENT + used_catalyst: + - id: coremeta4cat:CAT_2d6m-exeb_Exp11 + title: 5 wt% Ni/ZrO2 (Exp11) + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp11_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 220.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp11_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 1.826 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp11_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp11_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp18 + title: 5 wt% Ni/SiO2 (Exp18) + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp18_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 3000.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp18_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 1.1 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp18_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.18 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp18_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp19 + title: 5 wt% Ni/TiO2 (Exp19) + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp19_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 630.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp19_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 14.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp19_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp19_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_2d6m-exeb_Exp20 + title: 5 wt% Ni/Al2O3 (Exp20) + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: 'Ni loading (Exp20_metadata.json: catalyst.metal_loading)' + unit: https://qudt.org/vocab/unit/PERCENT + - value: 220.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + description: 'Particle diameter (Exp20_metadata.json: catalyst.particles_mean_diameter)' + unit: https://qudt.org/vocab/unit/MicroM + - value: 0.897 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: 'BET specific surface area (Exp20_metadata.json: catalyst.specific_surface_area)' + unit: https://qudt.org/vocab/unit/M2-PER-GM + - value: 0.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: 'Catalyst bed mass (Exp20_metadata.json: catalyst.mass)' + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + used_reactor: + - id: coremeta4cat:REAC_2d6m-exeb_mixed_reactor + title: isothermal cylindrical fixed-bed reactors + description: Cylindrical fixed-bed reactors, radius 3.77-6.5 mm across the 4 runs, + isothermal operation. + product_identification_method: + - title: CO and CO2 conversion from outlet gas composition + description: CO and CO2 conversion (dimensionless, 0-1) calculated from inlet + and outlet gas concentrations. Specific analytical instrument not stated in + dataset files; gas chromatography is the standard method for this reaction. + id: coremeta4cat:REAC_2d6m-exeb_mixed_product_id + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + reaction_name: + - CO/CO2 co-methanation + reactor_temperature_range: + - description: Overall temperature range explored across all 4 mixed CO/CO2 methanation + runs + min_value: 428.3 + max_value: 672.2 + unit: https://qudt.org/vocab/unit/K + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + experiment_pressure: + - value: 100.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: ~100 kPa in all 4 runs + unit: https://qudt.org/vocab/unit/KiloPA +rdf_type: + id: VOC4CAT:0007001 + title: heterogeneous catalysis diff --git a/examples/output/CatalysisDataset-32x1-99x6.json b/examples/output/CatalysisDataset-32x1-99x6.json new file mode 100644 index 000000000..cec6be3dc --- /dev/null +++ b/examples/output/CatalysisDataset-32x1-99x6.json @@ -0,0 +1,1183 @@ +{ + "id": "hdl:21.11165/4cat/32x1-99x6", + "description": [ + "Catalyst characterization (BET, ICP-AES, PXRD, DRIFT, IR) and catalytic testing data for a series of Pd/P catalysts (nominal 2 wt% Pd, 0-5 wt% P) on Al2O3 and SiO2 supports, investigating how phosphorus modification of the support tunes the Pd-catalyzed selective hydrogenation of cinnamyl alcohol (CAL) and citral. Catalytic performance was screened via Central Composite Design (Al2O3/CAL, 27 runs) and full-factorial designs (SiO2/CAL, Al2O3/citral, SiO2/citral; 9 runs each) varying temperature (30-70 C), pressure (1-9 bar), phosphorus loading, and reaction time. TEM is mentioned in the original repository description but no TEM data files are included in the deposited dataset." + ], + "title": [ + "Support Engineering with Phosphorus: Tuning the Palladium-Catalyzed Selective Hydrogenation of α,β-Unsaturated Aldehydes" + ], + "was_generated_by": [ + { + "id": "coremeta4cat:CHAR_32x1-99x6_BET", + "title": [ + "BET surface area analysis (10 catalysts)" + ], + "description": [ + "Brunauer-Emmett-Teller specific surface area determination for all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts (0-5 wt% nominal P loading). Surface area ranged 72-126 m2/g, generally decreasing with increasing P loading (bet_results.txt)." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_32x1-99x6_BET", + "title": "BET surface area analyser", + "description": "Instrument model not specified in the source dataset files." + } + ], + "rdf_type": { + "id": "ENM:0000064", + "title": "BET analysis" + }, + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", + "title": "Pd/Al2O3", + "description": "Pd on Al2O3, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", + "title": "Pd/1P/Al2O3", + "description": "Pd on Al2O3, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_2P", + "title": "Pd/2P/Al2O3", + "description": "Pd on Al2O3, nominal 2 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3", + "description": "Pd on Al2O3, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_4P", + "title": "Pd/4P/Al2O3", + "description": "Pd on Al2O3, nominal 4 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", + "title": "Pd/5P/Al2O3", + "description": "Pd on Al2O3, nominal 5 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", + "title": "Pd/SiO2", + "description": "Pd on SiO2, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2", + "description": "Pd on SiO2, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2", + "description": "Pd on SiO2, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2", + "description": "Pd on SiO2, nominal 5 wt% P" + } + ], + "realized_plan": { + "title": "N2 physisorption BET method", + "description": "Standard N2 physisorption at liquid-nitrogen temperature (-196C), Brunauer-Emmett-Teller analysis. Adsorbate gas and measurement temperature not explicitly stated in bet_results.txt; assumed standard BET convention.", + "id": "coremeta4cat:CHAR_32x1-99x6_BET_method" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_32x1-99x6_DRIFT", + "title": [ + "DRIFT CO-adsorption spectroscopy (4 catalysts)" + ], + "description": [ + "Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed at room temperature, for 4 catalysts (Pd/Al2O3, Pd/3P/Al2O3, Pd/SiO2, Pd/3P/SiO2). Spectra converted to pseudo-absorbance (log(1/reflectance)) per Anal. Chem. 2007, 79, 10, 3912-3918 (DOI 10.1021/ac0702802) and baseline-corrected (info_drifts.txt); OriginPro 2023 used for analysis/plotting." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_32x1-99x6_DRIFT", + "title": "FTIR spectrometer with DRIFT accessory", + "description": "Instrument model not specified in the source dataset files." + } + ], + "rdf_type": { + "id": "CHMO:0000645", + "title": "diffuse reflectance infrared Fourier transform spectroscopy" + }, + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", + "title": "Pd/Al2O3", + "description": "Pd on Al2O3, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3", + "description": "Pd on Al2O3, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", + "title": "Pd/SiO2", + "description": "Pd on SiO2, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2", + "description": "Pd on SiO2, nominal 3 wt% P" + } + ], + "realized_plan": { + "title": "CO-adsorption DRIFT method", + "description": "CO adsorption at room temperature; pseudo-absorbance = log(1/reflectance).", + "id": "coremeta4cat:CHAR_32x1-99x6_DRIFT_method" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_32x1-99x6_ICPAES", + "title": [ + "ICP-AES elemental composition analysis (8 catalysts)" + ], + "description": [ + "Inductively coupled plasma atomic emission spectroscopy for bulk Pd and P content of the 8 P-modified catalysts (measured Pd 1.8-2.0 wt%, P 0.8-4.8 wt%, deviating somewhat from nominal loadings; icp_results.txt). P-free reference catalysts (Pd/Al2O3, Pd/SiO2) were not analysed by ICP-AES." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_32x1-99x6_ICPAES", + "title": "ICP-AES spectrometer", + "description": "Instrument model not specified in the source dataset files." + } + ], + "rdf_type": { + "id": "CHMO:0000267", + "title": "inductively coupled plasma atomic emission spectroscopy" + }, + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", + "title": "Pd/1P/Al2O3", + "description": "Pd on Al2O3, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_2P", + "title": "Pd/2P/Al2O3", + "description": "Pd on Al2O3, nominal 2 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3", + "description": "Pd on Al2O3, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_4P", + "title": "Pd/4P/Al2O3", + "description": "Pd on Al2O3, nominal 4 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", + "title": "Pd/5P/Al2O3", + "description": "Pd on Al2O3, nominal 5 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2", + "description": "Pd on SiO2, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2", + "description": "Pd on SiO2, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2", + "description": "Pd on SiO2, nominal 5 wt% P" + } + ], + "realized_plan": { + "title": "ICP-AES elemental analysis method", + "description": "Elements analyzed: Pd, P. Results reported in wt% (icp_results.txt).", + "id": "coremeta4cat:CHAR_32x1-99x6_ICPAES_method" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_32x1-99x6_IR", + "title": [ + "Infrared spectroscopy (6 catalysts)" + ], + "description": [ + "Infrared spectroscopy of the 6 P-modified catalysts (1, 3, 5 wt% nominal P on Al2O3 and SiO2). Wavenumber range ~400-3599 cm-1, 3319 data points per file, pseudo-absorbance convention consistent with the DRIFT data." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_32x1-99x6_IR", + "title": "FTIR spectrometer", + "description": "Instrument model not specified in the source dataset files." + } + ], + "rdf_type": { + "id": "CHMO:0000630", + "title": "infrared spectroscopy" + }, + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", + "title": "Pd/1P/Al2O3", + "description": "Pd on Al2O3, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3", + "description": "Pd on Al2O3, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", + "title": "Pd/5P/Al2O3", + "description": "Pd on Al2O3, nominal 5 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2", + "description": "Pd on SiO2, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2", + "description": "Pd on SiO2, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2", + "description": "Pd on SiO2, nominal 5 wt% P" + } + ], + "realized_plan": { + "title": "Infrared spectroscopy method", + "description": "Wavenumber range ~400-3599 cm-1; pseudo-absorbance units.", + "id": "coremeta4cat:CHAR_32x1-99x6_IR_method" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_32x1-99x6_PXRD", + "title": [ + "Powder XRD phase analysis (10 catalysts)" + ], + "description": [ + "Powder X-ray diffraction for phase identification of all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts, plus a P/SiO2 support-only reference sample without Pd (file PXRD_1PSiO2.xy). Two-theta range ~2-92 degrees, step size 0.015 degrees (most files); two files (nominal 5 wt% P samples) cover a shorter range ~2-63.5 degrees." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_32x1-99x6_PXRD", + "title": "X-ray diffractometer", + "description": "Instrument model not specified in the source dataset files." + } + ], + "rdf_type": { + "id": "CHMO:0000158", + "title": "powder X-ray diffraction" + }, + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", + "title": "Pd/Al2O3", + "description": "Pd on Al2O3, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", + "title": "Pd/1P/Al2O3", + "description": "Pd on Al2O3, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_2P", + "title": "Pd/2P/Al2O3", + "description": "Pd on Al2O3, nominal 2 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3", + "description": "Pd on Al2O3, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_4P", + "title": "Pd/4P/Al2O3", + "description": "Pd on Al2O3, nominal 4 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", + "title": "Pd/5P/Al2O3", + "description": "Pd on Al2O3, nominal 5 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", + "title": "Pd/SiO2", + "description": "Pd on SiO2, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2", + "description": "Pd on SiO2, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2", + "description": "Pd on SiO2, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2", + "description": "Pd on SiO2, nominal 5 wt% P" + } + ], + "realized_plan": { + "title": "Powder XRD measurement method", + "description": "Two-theta scan, ~2-92 degrees, step size 0.015 degrees. One file (PXRD_1PSiO2.xy) is a Pd-free P/SiO2 support reference; one file (PXRD_Pd5Al2O3.xy) is missing the 'P' in its name but is interpreted as the nominal 5 wt% P/Al2O3 sample based on the file series context (matches ICP sample FR507).", + "id": "coremeta4cat:CHAR_32x1-99x6_PXRD_method" + }, + "activity_designator": "Characterization" + } + ], + "creator": [ + { + "name": [ + "Rang, Fabian" + ] + }, + { + "name": [ + "Hanf, Schirin" + ] + }, + { + "name": [ + "Holtermann, Birger" + ] + }, + { + "name": [ + "Eggeler, Yolita" + ] + }, + { + "name": [ + "Barth, Simon" + ] + }, + { + "name": [ + "Grunwaldt, Jan-Dierk" + ] + } + ], + "dataset_distribution": [ + { + "access_URL": [ + { + "title": "Repository landing page", + "id": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "description": [ + "Repository landing page providing access to the characterization and catalytic testing data files." + ], + "licence": { + "title": "CC BY 4.0", + "id": "https://creativecommons.org/licenses/by/4.0/" + } + } + ], + "keyword": [ + "Chemistry", + "Engineering", + "Catalysis", + "Heterogeneous catalysis", + "Palladium catalyst", + "Phosphorus modification", + "Selective hydrogenation", + "Cinnamyl alcohol", + "Citral" + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + }, + { + "description": "Methodology reference cited for the DRIFT pseudo-absorbance conversion (not this dataset's own publication)", + "notation": "doi:10.1021/ac0702802" + } + ], + "publisher": { + "name": [ + "NFDI4Cat Central Data Repository" + ] + }, + "release_date": "2026-03-11", + "is_about_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_all", + "title": "10 Pd/P catalyst samples (Al2O3 and SiO2 supports)", + "description": "Pd catalysts (nominal 2 wt% Pd) with 0-5 wt% nominal phosphorus loading on Al2O3 (6 samples) and SiO2 (4 samples) supports. See used_catalyst under is_about_activity and evaluated_entity under was_generated_by above for per-sample detail (ICP-AES loading, BET surface area)." + } + ], + "is_about_activity": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3", + "title": [ + "Selective hydrogenation of cinnamyl alcohol over Pd-P/Al2O3 catalysts" + ], + "description": [ + "Selective hydrogenation of cinnamyl alcohol (CAL) over 6 Pd/P/Al2O3 catalysts (P loading 0-5 wt%, ~2 wt% Pd) in a Central Composite Design (27 runs) exploring temperature, pressure, phosphorus loading, and time. An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL yield of 32/30% (Pd/Al2O3) and 45/42% (Pd/3P/Al2O3). Conversion ranged 6-96%, yield 6-90% across the 27-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_CCD_CAL')." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "rdf_type": { + "id": "VOC4CAT:0000260", + "title": "hydrogenation" + }, + "used_reactant": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate", + "title": "cinnamyl alcohol", + "rdf_type": { + "id": "CHEBI:15554", + "title": "cinnamyl alcohol" + } + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + } + } + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", + "title": "Pd/Al2O3", + "description": "Pd on Al2O3 support, unmodified (P-free) reference catalyst", + "has_quantitative_attribute": [ + { + "value": 119.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area 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Specific reactor model not stated in the source dataset files." + } + ], + "product_identification_method": [ + { + "title": "Conversion/yield quantification", + "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. 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An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL yield of 23/22% (Pd/SiO2) and 78/40% (Pd/3P/SiO2). Conversion ranged 12-100%, yield 9-56% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_CAL')." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "rdf_type": { + "id": "VOC4CAT:0000260", + "title": "hydrogenation" + }, + "used_reactant": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate", + "title": "cinnamyl alcohol", + "rdf_type": { + "id": "CHEBI:15554", + "title": "cinnamyl alcohol" + } + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + } + } + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", + "title": "Pd/SiO2", + "description": "Pd on SiO2 support, unmodified (P-free) reference catalyst", + "has_quantitative_attribute": [ + { + "value": 126.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (bet_results.txt)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + } + ], + "has_physical_state": "SOLID" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2 (nominal 1 wt% P)", + "description": "Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier)", + "has_quantitative_attribute": [ + { + "value": 2.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured Pd loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 1.1, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured P loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 118.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (bet_results.txt)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + } + ], + "has_physical_state": "SOLID" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2 (nominal 3 wt% P)", + "description": "Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier)", + "has_quantitative_attribute": [ + { + "value": 1.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured Pd loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 2.6, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured P loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 98.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (bet_results.txt)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + } + ], + "has_physical_state": "SOLID" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2 (nominal 5 wt% P)", + "description": "Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier)", + "has_quantitative_attribute": [ + { + "value": 2.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured Pd loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 4.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured P loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 72.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (bet_results.txt)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + } + ], + "has_physical_state": "SOLID" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor", + "title": "batch pressurized reactor", + "description": "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." + } + ], + "product_identification_method": [ + { + "title": "Conversion/yield quantification", + "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. 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Conversion ranged 15-85%, yield 15-65% across the 9-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_FF_Citral')." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "rdf_type": { + "id": "VOC4CAT:0000260", + "title": "hydrogenation" + }, + "used_reactant": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate", + "title": "citral", + "rdf_type": { + "id": "CHEBI:29085", + "title": "citral" + } + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + } + } + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", + "title": "Pd/1P/Al2O3 (nominal 1 wt% P)", + "description": "Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier)", + "has_quantitative_attribute": [ + { + "value": 1.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured Pd loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 0.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured P loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 118.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (bet_results.txt)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + } + ], + "has_physical_state": "SOLID" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3 (nominal 3 wt% P)", + "description": "Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier)", + "has_quantitative_attribute": [ + { + "value": 1.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured Pd loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 2.5, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured P loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 105.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (bet_results.txt)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + } + ], + "has_physical_state": "SOLID" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", + "title": "Pd/5P/Al2O3 (nominal 5 wt% P)", + "description": "Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier)", + "has_quantitative_attribute": [ + { + "value": 1.9, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured Pd loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 4.6, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured P loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 108.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (bet_results.txt)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + } + ], + "has_physical_state": "SOLID" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor", + "title": "batch pressurized reactor", + "description": "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." + } + ], + "product_identification_method": [ + { + "title": "Conversion/yield quantification", + "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class.", + "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id" + } + ], + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "reaction_name": [ + "selective hydrogenation of citral" + ], + "reactor_temperature_range": [ + { + "description": "Temperature range explored in the design of experiments (catalytic_data.xlsx)", + "min_value": 303.15, + "max_value": 343.15, + "unit": "https://qudt.org/vocab/unit/K", + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature" + } + ], + "experiment_pressure": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "description": "Minimum pressure in the design space", + "unit": "https://qudt.org/vocab/unit/BAR" + }, + { + "value": 9.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "description": "Maximum pressure in the design space", + "unit": "https://qudt.org/vocab/unit/BAR" + } + ] + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2", + "title": [ + "Selective hydrogenation of citral over Pd-P/SiO2 catalysts" + ], + "description": [ + "Selective hydrogenation of citral over 3 Pd/P/SiO2 catalysts (1, 3, 5 wt% nominal P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. Conversion ranged 11-100%, yield 11-84% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_Citral')." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "rdf_type": { + "id": "VOC4CAT:0000260", + "title": "hydrogenation" + }, + "used_reactant": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate", + "title": "citral", + "rdf_type": { + "id": "CHEBI:29085", + "title": "citral" + } + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + } + } + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2 (nominal 1 wt% P)", + "description": "Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier)", + "has_quantitative_attribute": [ + { + "value": 2.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured Pd loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 1.1, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured P loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 118.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (bet_results.txt)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + } + ], + "has_physical_state": "SOLID" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2 (nominal 3 wt% P)", + "description": "Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier)", + "has_quantitative_attribute": [ + { + "value": 1.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured Pd loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 2.6, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured P loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 98.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (bet_results.txt)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + } + ], + "has_physical_state": "SOLID" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2 (nominal 5 wt% P)", + "description": "Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier)", + "has_quantitative_attribute": [ + { + "value": 2.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured Pd loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 4.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "ICP-AES measured P loading (icp_results.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 72.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "description": "BET specific surface area (bet_results.txt)", + "unit": "https://qudt.org/vocab/unit/M2-PER-GM" + } + ], + "has_physical_state": "SOLID" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor", + "title": "batch pressurized reactor", + "description": "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." + } + ], + "product_identification_method": [ + { + "title": "Conversion/yield quantification", + "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class.", + "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id" + } + ], + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "reaction_name": [ + "selective hydrogenation of citral" + ], + "reactor_temperature_range": [ + { + "description": "Temperature range explored in the design of experiments (catalytic_data.xlsx)", + "min_value": 303.15, + "max_value": 343.15, + "unit": "https://qudt.org/vocab/unit/K", + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature" + } + ], + "experiment_pressure": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "description": "Minimum pressure in the design space", + "unit": "https://qudt.org/vocab/unit/BAR" + }, + { + "value": 9.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "description": "Maximum pressure in the design space", + "unit": "https://qudt.org/vocab/unit/BAR" + } + ] + } + ], + "rdf_type": { + "id": "VOC4CAT:0007001", + "title": "heterogeneous catalysis" + }, + "@type": "CatalysisDataset" +} \ No newline at end of file diff --git a/examples/output/CatalysisDataset-32x1-99x6.ttl b/examples/output/CatalysisDataset-32x1-99x6.ttl new file mode 100644 index 000000000..ecc1e386b --- /dev/null +++ b/examples/output/CatalysisDataset-32x1-99x6.ttl @@ -0,0 +1,729 @@ +@prefix CHEBI: . +@prefix CHMO: . +@prefix ENM: . +@prefix OBI: . +@prefix PATO: . +@prefix RO: . +@prefix RXNO: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix adms: . +@prefix coremeta4cat: . +@prefix dcat: . +@prefix dcterms: . +@prefix foaf: . +@prefix prov: . +@prefix qudt: . +@prefix rdfs: . +@prefix schema1: . +@prefix skos: . +@prefix xsd: . + +ENM:0000064 a schema1:DefinedTerm ; + schema1:name "BET analysis" . + +CHMO:0000158 a schema1:DefinedTerm ; + schema1:name "powder X-ray diffraction" . + +CHMO:0000267 a schema1:DefinedTerm ; + schema1:name "inductively coupled plasma atomic emission spectroscopy" . + +CHMO:0000630 a schema1:DefinedTerm ; + schema1:name "infrared spectroscopy" . + +CHMO:0000645 a schema1:DefinedTerm ; + schema1:name "diffuse reflectance infrared Fourier transform spectroscopy" . + + a dcterms:LicenseDocument ; + dcterms:title "CC BY 4.0" . + + a rdfs:Resource, + dcat:Dataset, + VOC4CAT:0007001 ; + dcterms:creator [ a foaf:Agent ; + foaf:name "Eggeler, Yolita" ], + [ a foaf:Agent ; + foaf:name "Rang, Fabian" ], + [ a foaf:Agent ; + foaf:name "Grunwaldt, Jan-Dierk" ], + [ a foaf:Agent ; + foaf:name "Holtermann, Birger" ], + [ a foaf:Agent ; + foaf:name "Hanf, Schirin" ], + [ a foaf:Agent ; + foaf:name "Barth, Simon" ] ; + dcterms:description "Catalyst characterization (BET, ICP-AES, PXRD, DRIFT, IR) and catalytic testing data for a series of Pd/P catalysts (nominal 2 wt% Pd, 0-5 wt% P) on Al2O3 and SiO2 supports, investigating how phosphorus modification of the support tunes the Pd-catalyzed selective hydrogenation of cinnamyl alcohol (CAL) and citral. Catalytic performance was screened via Central Composite Design (Al2O3/CAL, 27 runs) and full-factorial designs (SiO2/CAL, Al2O3/citral, SiO2/citral; 9 runs each) varying temperature (30-70 C), pressure (1-9 bar), phosphorus loading, and reaction time. TEM is mentioned in the original repository description but no TEM data files are included in the deposited dataset." ; + dcterms:issued "2026-03-11"^^xsd:date ; + dcterms:publisher [ a foaf:Agent ; + foaf:name "NFDI4Cat Central Data Repository" ] ; + dcterms:subject coremeta4cat:CAT_32x1-99x6_all, + coremeta4cat:REAC_32x1-99x6_CAL_Al2O3, + coremeta4cat:REAC_32x1-99x6_CAL_SiO2, + coremeta4cat:REAC_32x1-99x6_Citral_Al2O3, + coremeta4cat:REAC_32x1-99x6_Citral_SiO2 ; + dcterms:title "Repository landing page", + "Support Engineering with Phosphorus: Tuning the Palladium-Catalyzed Selective Hydrogenation of α,β-Unsaturated Aldehydes" ; + adms:identifier [ a adms:Identifier ; + dcterms:description "Methodology reference cited for the DRIFT pseudo-absorbance conversion (not this dataset's own publication)" ; + skos:notation "doi:10.1021/ac0702802" ], + [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + dcat:distribution [ a dcat:Distribution ; + dcterms:description "Repository landing page providing access to the characterization and catalytic testing data files." ; + dcterms:license ; + dcat:accessURL ] ; + dcat:keyword "Catalysis", + "Chemistry", + "Cinnamyl alcohol", + "Citral", + "Engineering", + "Heterogeneous catalysis", + "Palladium catalyst", + "Phosphorus modification", + "Selective hydrogenation" ; + prov:wasGeneratedBy coremeta4cat:CHAR_32x1-99x6_BET, + coremeta4cat:CHAR_32x1-99x6_DRIFT, + coremeta4cat:CHAR_32x1-99x6_ICPAES, + coremeta4cat:CHAR_32x1-99x6_IR, + coremeta4cat:CHAR_32x1-99x6_PXRD . + +coremeta4cat:CAT_32x1-99x6_all a prov:Entity ; + dcterms:description "Pd catalysts (nominal 2 wt% Pd) with 0-5 wt% nominal phosphorus loading on Al2O3 (6 samples) and SiO2 (4 samples) supports. See used_catalyst under is_about_activity and evaluated_entity under was_generated_by above for per-sample detail (ICP-AES loading, BET surface area)." ; + dcterms:title "10 Pd/P catalyst samples (Al2O3 and SiO2 supports)" . + +coremeta4cat:CHAR_32x1-99x6_BET a ENM:0000064, + "Characterization" ; + dcterms:description "Brunauer-Emmett-Teller specific surface area determination for all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts (0-5 wt% nominal P loading). Surface area ranged 72-126 m2/g, generally decreasing with increasing P loading (bet_results.txt)." ; + dcterms:title "BET surface area analysis (10 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_0P, + coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_2P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_4P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P, + coremeta4cat:CAT_32x1-99x6_SiO2_0P, + coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P, + coremeta4cat:CHAR_32x1-99x6_BET_method ; + prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_BET . + +coremeta4cat:CHAR_32x1-99x6_BET_method a OBI:0000272 ; + dcterms:description "Standard N2 physisorption at liquid-nitrogen temperature (-196C), Brunauer-Emmett-Teller analysis. Adsorbate gas and measurement temperature not explicitly stated in bet_results.txt; assumed standard BET convention." ; + dcterms:title "N2 physisorption BET method" . + +coremeta4cat:CHAR_32x1-99x6_DRIFT a CHMO:0000645, + "Characterization" ; + dcterms:description "Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed at room temperature, for 4 catalysts (Pd/Al2O3, Pd/3P/Al2O3, Pd/SiO2, Pd/3P/SiO2). Spectra converted to pseudo-absorbance (log(1/reflectance)) per Anal. Chem. 2007, 79, 10, 3912-3918 (DOI 10.1021/ac0702802) and baseline-corrected (info_drifts.txt); OriginPro 2023 used for analysis/plotting." ; + dcterms:title "DRIFT CO-adsorption spectroscopy (4 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_0P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_0P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CHAR_32x1-99x6_DRIFT_method ; + prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_DRIFT . + +coremeta4cat:CHAR_32x1-99x6_DRIFT_method a OBI:0000272 ; + dcterms:description "CO adsorption at room temperature; pseudo-absorbance = log(1/reflectance)." ; + dcterms:title "CO-adsorption DRIFT method" . + +coremeta4cat:CHAR_32x1-99x6_ICPAES a CHMO:0000267, + "Characterization" ; + dcterms:description "Inductively coupled plasma atomic emission spectroscopy for bulk Pd and P content of the 8 P-modified catalysts (measured Pd 1.8-2.0 wt%, P 0.8-4.8 wt%, deviating somewhat from nominal loadings; icp_results.txt). P-free reference catalysts (Pd/Al2O3, Pd/SiO2) were not analysed by ICP-AES." ; + dcterms:title "ICP-AES elemental composition analysis (8 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_2P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_4P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P, + coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P, + coremeta4cat:CHAR_32x1-99x6_ICPAES_method ; + prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_ICPAES . + +coremeta4cat:CHAR_32x1-99x6_ICPAES_method a OBI:0000272 ; + dcterms:description "Elements analyzed: Pd, P. Results reported in wt% (icp_results.txt)." ; + dcterms:title "ICP-AES elemental analysis method" . + +coremeta4cat:CHAR_32x1-99x6_IR a CHMO:0000630, + "Characterization" ; + dcterms:description "Infrared spectroscopy of the 6 P-modified catalysts (1, 3, 5 wt% nominal P on Al2O3 and SiO2). Wavenumber range ~400-3599 cm-1, 3319 data points per file, pseudo-absorbance convention consistent with the DRIFT data." ; + dcterms:title "Infrared spectroscopy (6 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P, + coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P, + coremeta4cat:CHAR_32x1-99x6_IR_method ; + prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_IR . + +coremeta4cat:CHAR_32x1-99x6_IR_method a OBI:0000272 ; + dcterms:description "Wavenumber range ~400-3599 cm-1; pseudo-absorbance units." ; + dcterms:title "Infrared spectroscopy method" . + +coremeta4cat:CHAR_32x1-99x6_PXRD a CHMO:0000158, + "Characterization" ; + dcterms:description "Powder X-ray diffraction for phase identification of all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts, plus a P/SiO2 support-only reference sample without Pd (file PXRD_1PSiO2.xy). Two-theta range ~2-92 degrees, step size 0.015 degrees (most files); two files (nominal 5 wt% P samples) cover a shorter range ~2-63.5 degrees." ; + dcterms:title "Powder XRD phase analysis (10 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_0P, + coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_2P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_4P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P, + coremeta4cat:CAT_32x1-99x6_SiO2_0P, + coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P, + coremeta4cat:CHAR_32x1-99x6_PXRD_method ; + prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_PXRD . + +coremeta4cat:CHAR_32x1-99x6_PXRD_method a OBI:0000272 ; + dcterms:description "Two-theta scan, ~2-92 degrees, step size 0.015 degrees. One file (PXRD_1PSiO2.xy) is a Pd-free P/SiO2 support reference; one file (PXRD_Pd5Al2O3.xy) is missing the 'P' in its name but is interpreted as the nominal 5 wt% P/Al2O3 sample based on the file series context (matches ICP sample FR507)." ; + dcterms:title "Powder XRD measurement method" . + +coremeta4cat:DEV_32x1-99x6_BET a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "BET surface area analyser" . + +coremeta4cat:DEV_32x1-99x6_DRIFT a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "FTIR spectrometer with DRIFT accessory" . + +coremeta4cat:DEV_32x1-99x6_ICPAES a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "ICP-AES spectrometer" . + +coremeta4cat:DEV_32x1-99x6_IR a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "FTIR spectrometer" . + +coremeta4cat:DEV_32x1-99x6_PXRD a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "X-ray diffractometer" . + +coremeta4cat:REAC_32x1-99x6_CAL_Al2O3 a coremeta4cat:CatalyticReaction, + VOC4CAT:0000260 ; + RO:0004009 coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2, + coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate ; + RXNO:0000425 coremeta4cat:CAT_32x1-99x6_Al2O3_0P, + coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_2P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_4P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P ; + dcterms:description "Selective hydrogenation of cinnamyl alcohol (CAL) over 6 Pd/P/Al2O3 catalysts (P loading 0-5 wt%, ~2 wt% Pd) in a Central Composite Design (27 runs) exploring temperature, pressure, phosphorus loading, and time. An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL yield of 32/30% (Pd/Al2O3) and 45/42% (Pd/3P/Al2O3). Conversion ranged 6-96%, yield 6-90% across the 27-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_CCD_CAL')." ; + dcterms:title "Selective hydrogenation of cinnamyl alcohol over Pd-P/Al2O3 catalysts" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Maximum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "9.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Minimum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] ; + VOC4CAT:0007009 "selective hydrogenation of cinnamyl alcohol" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "343.15"^^xsd:float ; + coremeta4cat:minValue "303.15"^^xsd:float ] . + +coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2 a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" . + +coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_product_id a OBI:0000272 ; + dcterms:description "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." ; + dcterms:title "Conversion/yield quantification" . + +coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_reactor a VOC4CAT:0007018 ; + dcterms:description "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." ; + dcterms:title "batch pressurized reactor" . + +coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate a CHEBI:15554, + SIO:010411 ; + dcterms:title "cinnamyl alcohol" . + +coremeta4cat:REAC_32x1-99x6_CAL_SiO2 a coremeta4cat:CatalyticReaction, + VOC4CAT:0000260 ; + RO:0004009 coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2, + coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate ; + RXNO:0000425 coremeta4cat:CAT_32x1-99x6_SiO2_0P, + coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P ; + dcterms:description "Selective hydrogenation of cinnamyl alcohol (CAL) over 4 Pd/P/SiO2 catalysts (P loading 0-5 wt%, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL yield of 23/22% (Pd/SiO2) and 78/40% (Pd/3P/SiO2). Conversion ranged 12-100%, yield 9-56% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_CAL')." ; + dcterms:title "Selective hydrogenation of cinnamyl alcohol over Pd-P/SiO2 catalysts" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_CAL_SiO2_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Maximum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "9.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Minimum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] ; + VOC4CAT:0007009 "selective hydrogenation of cinnamyl alcohol" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "343.15"^^xsd:float ; + coremeta4cat:minValue "303.15"^^xsd:float ] . + +coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2 a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" . + +coremeta4cat:REAC_32x1-99x6_CAL_SiO2_product_id a OBI:0000272 ; + dcterms:description "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." ; + dcterms:title "Conversion/yield quantification" . + +coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor a VOC4CAT:0007018 ; + dcterms:description "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." ; + dcterms:title "batch pressurized reactor" . + +coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate a CHEBI:15554, + SIO:010411 ; + dcterms:title "cinnamyl alcohol" . + +coremeta4cat:REAC_32x1-99x6_Citral_Al2O3 a coremeta4cat:CatalyticReaction, + VOC4CAT:0000260 ; + RO:0004009 coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2, + coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate ; + RXNO:0000425 coremeta4cat:CAT_32x1-99x6_Al2O3_1P, + coremeta4cat:CAT_32x1-99x6_Al2O3_3P, + coremeta4cat:CAT_32x1-99x6_Al2O3_5P ; + dcterms:description "Selective hydrogenation of citral over 3 Pd/P/Al2O3 catalysts (1, 3, 5 wt% nominal P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. Conversion ranged 15-85%, yield 15-65% across the 9-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_FF_Citral')." ; + dcterms:title "Selective hydrogenation of citral over Pd-P/Al2O3 catalysts" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Maximum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "9.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Minimum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] ; + VOC4CAT:0007009 "selective hydrogenation of citral" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "343.15"^^xsd:float ; + coremeta4cat:minValue "303.15"^^xsd:float ] . + +coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2 a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" . + +coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id a OBI:0000272 ; + dcterms:description "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." ; + dcterms:title "Conversion/yield quantification" . + +coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor a VOC4CAT:0007018 ; + dcterms:description "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." ; + dcterms:title "batch pressurized reactor" . + +coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate a CHEBI:29085, + SIO:010411 ; + dcterms:title "citral" . + +coremeta4cat:REAC_32x1-99x6_Citral_SiO2 a coremeta4cat:CatalyticReaction, + VOC4CAT:0000260 ; + RO:0004009 coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2, + coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate ; + RXNO:0000425 coremeta4cat:CAT_32x1-99x6_SiO2_1P, + coremeta4cat:CAT_32x1-99x6_SiO2_3P, + coremeta4cat:CAT_32x1-99x6_SiO2_5P ; + dcterms:description "Selective hydrogenation of citral over 3 Pd/P/SiO2 catalysts (1, 3, 5 wt% nominal P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. Conversion ranged 11-100%, yield 11-84% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_Citral')." ; + dcterms:title "Selective hydrogenation of citral over Pd-P/SiO2 catalysts" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Minimum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Maximum pressure in the design space" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "9.0"^^xsd:float ] ; + VOC4CAT:0007009 "selective hydrogenation of citral" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "343.15"^^xsd:float ; + coremeta4cat:minValue "303.15"^^xsd:float ] . + +coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2 a CHEBI:18276, + SIO:010411 ; + dcterms:title "hydrogen" . + +coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id a OBI:0000272 ; + dcterms:description "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." ; + dcterms:title "Conversion/yield quantification" . + +coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor a VOC4CAT:0007018 ; + dcterms:description "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." ; + dcterms:title "batch pressurized reactor" . + +coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate a CHEBI:29085, + SIO:010411 ; + dcterms:title "citral" . + +CHEBI:15554 a schema1:DefinedTerm ; + schema1:name "cinnamyl alcohol" . + +CHEBI:29085 a schema1:DefinedTerm ; + schema1:name "citral" . + +CHEBI:18276 a schema1:DefinedTerm ; + schema1:name "molecular hydrogen" . + +coremeta4cat:CAT_32x1-99x6_Al2O3_0P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, unmodified (P-free) reference catalyst", + "Pd on Al2O3, P-free reference" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "119.0"^^xsd:float ] ; + dcterms:title "Pd/Al2O3" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_32x1-99x6_Al2O3_2P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, nominal 2 wt% P (phosphorus modifier)", + "Pd on Al2O3, nominal 2 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "116.0"^^xsd:float ] ; + dcterms:title "Pd/2P/Al2O3", + "Pd/2P/Al2O3 (nominal 2 wt% P)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_32x1-99x6_Al2O3_4P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, nominal 4 wt% P (phosphorus modifier)", + "Pd on Al2O3, nominal 4 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "3.7"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "112.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ] ; + dcterms:title "Pd/4P/Al2O3", + "Pd/4P/Al2O3 (nominal 4 wt% P)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_32x1-99x6_SiO2_0P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on SiO2 support, unmodified (P-free) reference catalyst", + "Pd on SiO2, P-free reference" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "126.0"^^xsd:float ] ; + dcterms:title "Pd/SiO2" ; + SIO:000008 PATO:0001736 . + +VOC4CAT:0000260 a schema1:DefinedTerm ; + schema1:name "hydrogenation" . + +VOC4CAT:0007001 a schema1:DefinedTerm ; + schema1:name "heterogeneous catalysis" . + +coremeta4cat:CAT_32x1-99x6_Al2O3_1P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier)", + "Pd on Al2O3, nominal 1 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "118.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "118.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.8"^^xsd:float ] ; + dcterms:title "Pd/1P/Al2O3", + "Pd/1P/Al2O3 (nominal 1 wt% P)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_32x1-99x6_Al2O3_5P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier)", + "Pd on Al2O3, nominal 5 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "4.6"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "108.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.9"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.9"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "108.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "4.6"^^xsd:float ] ; + dcterms:title "Pd/5P/Al2O3", + "Pd/5P/Al2O3 (nominal 5 wt% P)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_32x1-99x6_SiO2_1P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier)", + "Pd on SiO2, nominal 1 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "118.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.1"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "118.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.1"^^xsd:float ] ; + dcterms:title "Pd/1P/SiO2", + "Pd/1P/SiO2 (nominal 1 wt% P)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_32x1-99x6_SiO2_5P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier)", + "Pd on SiO2, nominal 5 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "72.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "4.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "72.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "4.8"^^xsd:float ] ; + dcterms:title "Pd/5P/SiO2", + "Pd/5P/SiO2 (nominal 5 wt% P)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_32x1-99x6_Al2O3_3P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier)", + "Pd on Al2O3, nominal 3 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.5"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "105.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "105.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.5"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ] ; + dcterms:title "Pd/3P/Al2O3", + "Pd/3P/Al2O3 (nominal 3 wt% P)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_32x1-99x6_SiO2_3P a SIO:010344, + prov:Entity ; + dcterms:description "Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier)", + "Pd on SiO2, nominal 3 wt% P" ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "98.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "BET specific surface area (bet_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "98.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.8"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.6"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "2.6"^^xsd:float ] ; + dcterms:title "Pd/3P/SiO2", + "Pd/3P/SiO2 (nominal 3 wt% P)" ; + SIO:000008 PATO:0001736 . + diff --git a/examples/output/CatalysisDataset-32x1-99x6.yaml b/examples/output/CatalysisDataset-32x1-99x6.yaml new file mode 100644 index 000000000..c788ec359 --- /dev/null +++ b/examples/output/CatalysisDataset-32x1-99x6.yaml @@ -0,0 +1,797 @@ +id: hdl:21.11165/4cat/32x1-99x6 +description: +- Catalyst characterization (BET, ICP-AES, PXRD, DRIFT, IR) and catalytic testing + data for a series of Pd/P catalysts (nominal 2 wt% Pd, 0-5 wt% P) on Al2O3 and SiO2 + supports, investigating how phosphorus modification of the support tunes the Pd-catalyzed + selective hydrogenation of cinnamyl alcohol (CAL) and citral. Catalytic performance + was screened via Central Composite Design (Al2O3/CAL, 27 runs) and full-factorial + designs (SiO2/CAL, Al2O3/citral, SiO2/citral; 9 runs each) varying temperature (30-70 + C), pressure (1-9 bar), phosphorus loading, and reaction time. TEM is mentioned + in the original repository description but no TEM data files are included in the + deposited dataset. +title: +- 'Support Engineering with Phosphorus: Tuning the Palladium-Catalyzed Selective Hydrogenation + of α,β-Unsaturated Aldehydes' +was_generated_by: +- id: coremeta4cat:CHAR_32x1-99x6_BET + title: + - BET surface area analysis (10 catalysts) + description: + - Brunauer-Emmett-Teller specific surface area determination for all 10 Pd/P-Al2O3 + and Pd/P-SiO2 catalysts (0-5 wt% nominal P loading). Surface area ranged 72-126 + m2/g, generally decreasing with increasing P loading (bet_results.txt). + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + carried_out_by: + - id: coremeta4cat:DEV_32x1-99x6_BET + title: BET surface area analyser + description: Instrument model not specified in the source dataset files. + rdf_type: + id: ENM:0000064 + title: BET analysis + evaluated_entity: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + description: Pd on Al2O3, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + description: Pd on Al2O3, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 + description: Pd on Al2O3, nominal 2 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + description: Pd on Al2O3, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 + description: Pd on Al2O3, nominal 4 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + description: Pd on Al2O3, nominal 5 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + description: Pd on SiO2, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + description: Pd on SiO2, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + description: Pd on SiO2, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + description: Pd on SiO2, nominal 5 wt% P + realized_plan: + title: N2 physisorption BET method + description: Standard N2 physisorption at liquid-nitrogen temperature (-196C), + Brunauer-Emmett-Teller analysis. Adsorbate gas and measurement temperature not + explicitly stated in bet_results.txt; assumed standard BET convention. + id: coremeta4cat:CHAR_32x1-99x6_BET_method + activity_designator: Characterization +- id: coremeta4cat:CHAR_32x1-99x6_DRIFT + title: + - DRIFT CO-adsorption spectroscopy (4 catalysts) + description: + - Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed at + room temperature, for 4 catalysts (Pd/Al2O3, Pd/3P/Al2O3, Pd/SiO2, Pd/3P/SiO2). + Spectra converted to pseudo-absorbance (log(1/reflectance)) per Anal. Chem. 2007, + 79, 10, 3912-3918 (DOI 10.1021/ac0702802) and baseline-corrected (info_drifts.txt); + OriginPro 2023 used for analysis/plotting. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + carried_out_by: + - id: coremeta4cat:DEV_32x1-99x6_DRIFT + title: FTIR spectrometer with DRIFT accessory + description: Instrument model not specified in the source dataset files. + rdf_type: + id: CHMO:0000645 + title: diffuse reflectance infrared Fourier transform spectroscopy + evaluated_entity: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + description: Pd on Al2O3, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + description: Pd on Al2O3, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + description: Pd on SiO2, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + description: Pd on SiO2, nominal 3 wt% P + realized_plan: + title: CO-adsorption DRIFT method + description: CO adsorption at room temperature; pseudo-absorbance = log(1/reflectance). + id: coremeta4cat:CHAR_32x1-99x6_DRIFT_method + activity_designator: Characterization +- id: coremeta4cat:CHAR_32x1-99x6_ICPAES + title: + - ICP-AES elemental composition analysis (8 catalysts) + description: + - Inductively coupled plasma atomic emission spectroscopy for bulk Pd and P content + of the 8 P-modified catalysts (measured Pd 1.8-2.0 wt%, P 0.8-4.8 wt%, deviating + somewhat from nominal loadings; icp_results.txt). P-free reference catalysts (Pd/Al2O3, + Pd/SiO2) were not analysed by ICP-AES. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + carried_out_by: + - id: coremeta4cat:DEV_32x1-99x6_ICPAES + title: ICP-AES spectrometer + description: Instrument model not specified in the source dataset files. + rdf_type: + id: CHMO:0000267 + title: inductively coupled plasma atomic emission spectroscopy + evaluated_entity: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + description: Pd on Al2O3, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 + description: Pd on Al2O3, nominal 2 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + description: Pd on Al2O3, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 + description: Pd on Al2O3, nominal 4 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + description: Pd on Al2O3, nominal 5 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + description: Pd on SiO2, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + description: Pd on SiO2, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + description: Pd on SiO2, nominal 5 wt% P + realized_plan: + title: ICP-AES elemental analysis method + description: 'Elements analyzed: Pd, P. Results reported in wt% (icp_results.txt).' + id: coremeta4cat:CHAR_32x1-99x6_ICPAES_method + activity_designator: Characterization +- id: coremeta4cat:CHAR_32x1-99x6_IR + title: + - Infrared spectroscopy (6 catalysts) + description: + - Infrared spectroscopy of the 6 P-modified catalysts (1, 3, 5 wt% nominal P on + Al2O3 and SiO2). Wavenumber range ~400-3599 cm-1, 3319 data points per file, pseudo-absorbance + convention consistent with the DRIFT data. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + carried_out_by: + - id: coremeta4cat:DEV_32x1-99x6_IR + title: FTIR spectrometer + description: Instrument model not specified in the source dataset files. + rdf_type: + id: CHMO:0000630 + title: infrared spectroscopy + evaluated_entity: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + description: Pd on Al2O3, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + description: Pd on Al2O3, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + description: Pd on Al2O3, nominal 5 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + description: Pd on SiO2, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + description: Pd on SiO2, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + description: Pd on SiO2, nominal 5 wt% P + realized_plan: + title: Infrared spectroscopy method + description: Wavenumber range ~400-3599 cm-1; pseudo-absorbance units. + id: coremeta4cat:CHAR_32x1-99x6_IR_method + activity_designator: Characterization +- id: coremeta4cat:CHAR_32x1-99x6_PXRD + title: + - Powder XRD phase analysis (10 catalysts) + description: + - Powder X-ray diffraction for phase identification of all 10 Pd/P-Al2O3 and Pd/P-SiO2 + catalysts, plus a P/SiO2 support-only reference sample without Pd (file PXRD_1PSiO2.xy). + Two-theta range ~2-92 degrees, step size 0.015 degrees (most files); two files + (nominal 5 wt% P samples) cover a shorter range ~2-63.5 degrees. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + carried_out_by: + - id: coremeta4cat:DEV_32x1-99x6_PXRD + title: X-ray diffractometer + description: Instrument model not specified in the source dataset files. + rdf_type: + id: CHMO:0000158 + title: powder X-ray diffraction + evaluated_entity: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + description: Pd on Al2O3, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + description: Pd on Al2O3, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 + description: Pd on Al2O3, nominal 2 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + description: Pd on Al2O3, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 + description: Pd on Al2O3, nominal 4 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + description: Pd on Al2O3, nominal 5 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + description: Pd on SiO2, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + description: Pd on SiO2, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + description: Pd on SiO2, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + description: Pd on SiO2, nominal 5 wt% P + realized_plan: + title: Powder XRD measurement method + description: Two-theta scan, ~2-92 degrees, step size 0.015 degrees. One file + (PXRD_1PSiO2.xy) is a Pd-free P/SiO2 support reference; one file (PXRD_Pd5Al2O3.xy) + is missing the 'P' in its name but is interpreted as the nominal 5 wt% P/Al2O3 + sample based on the file series context (matches ICP sample FR507). + id: coremeta4cat:CHAR_32x1-99x6_PXRD_method + activity_designator: Characterization +creator: +- name: + - Rang, Fabian +- name: + - Hanf, Schirin +- name: + - Holtermann, Birger +- name: + - Eggeler, Yolita +- name: + - Barth, Simon +- name: + - Grunwaldt, Jan-Dierk +dataset_distribution: +- access_URL: + - title: Repository landing page + id: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + description: + - Repository landing page providing access to the characterization and catalytic + testing data files. + licence: + title: CC BY 4.0 + id: https://creativecommons.org/licenses/by/4.0/ +keyword: +- Chemistry +- Engineering +- Catalysis +- Heterogeneous catalysis +- Palladium catalyst +- Phosphorus modification +- Selective hydrogenation +- Cinnamyl alcohol +- Citral +other_identifier: +- notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 +- description: Methodology reference cited for the DRIFT pseudo-absorbance conversion + (not this dataset's own publication) + notation: doi:10.1021/ac0702802 +publisher: + name: + - NFDI4Cat Central Data Repository +release_date: '2026-03-11' +is_about_entity: +- id: coremeta4cat:CAT_32x1-99x6_all + title: 10 Pd/P catalyst samples (Al2O3 and SiO2 supports) + description: Pd catalysts (nominal 2 wt% Pd) with 0-5 wt% nominal phosphorus loading + on Al2O3 (6 samples) and SiO2 (4 samples) supports. See used_catalyst under is_about_activity + and evaluated_entity under was_generated_by above for per-sample detail (ICP-AES + loading, BET surface area). +is_about_activity: +- id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3 + title: + - Selective hydrogenation of cinnamyl alcohol over Pd-P/Al2O3 catalysts + description: + - Selective hydrogenation of cinnamyl alcohol (CAL) over 6 Pd/P/Al2O3 catalysts + (P loading 0-5 wt%, ~2 wt% Pd) in a Central Composite Design (27 runs) exploring + temperature, pressure, phosphorus loading, and time. An initial fixed-condition + screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL + yield of 32/30% (Pd/Al2O3) and 45/42% (Pd/3P/Al2O3). Conversion ranged 6-96%, + yield 6-90% across the 27-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_CCD_CAL'). + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate + title: cinnamyl alcohol + rdf_type: + id: CHEBI:15554 + title: cinnamyl alcohol + - id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2 + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + used_catalyst: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + description: Pd on Al2O3 support, unmodified (P-free) reference catalyst + has_quantitative_attribute: + - value: 119.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 (nominal 1 wt% P) + description: Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 0.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 118.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 (nominal 2 wt% P) + description: Pd on Al2O3 support, nominal 2 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 116.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 (nominal 3 wt% P) + description: Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 2.5 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 105.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 (nominal 4 wt% P) + description: Pd on Al2O3 support, nominal 4 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 3.7 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 112.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 (nominal 5 wt% P) + description: Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 1.9 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 4.6 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 108.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + used_reactor: + - id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_reactor + title: batch pressurized reactor + description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred + from the 1-9 bar working pressure range and hot-filtration leaching test noted + in catalytic_data.xlsx. Specific reactor model not stated in the source dataset + files. + product_identification_method: + - title: Conversion/yield quantification + description: Substrate conversion and product yield (%) reported with standard + deviations in catalytic_data.xlsx. Specific analytical instrument not stated + in the source dataset files; GC is the standard method for this reaction class. + id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_product_id + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + reaction_name: + - selective hydrogenation of cinnamyl alcohol + reactor_temperature_range: + - description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + min_value: 303.15 + max_value: 343.15 + unit: https://qudt.org/vocab/unit/K + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + experiment_pressure: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: Minimum pressure in the design space + unit: https://qudt.org/vocab/unit/BAR + - value: 9.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: Maximum pressure in the design space + unit: https://qudt.org/vocab/unit/BAR +- id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2 + title: + - Selective hydrogenation of cinnamyl alcohol over Pd-P/SiO2 catalysts + description: + - Selective hydrogenation of cinnamyl alcohol (CAL) over 4 Pd/P/SiO2 catalysts (P + loading 0-5 wt%, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, + pressure, phosphorus loading, and time. An initial fixed-condition screening (50C/5bar/30min, + hot-filtration leaching test) gave CAL conversion/HCAL yield of 23/22% (Pd/SiO2) + and 78/40% (Pd/3P/SiO2). Conversion ranged 12-100%, yield 9-56% across the 9-run + design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_CAL'). + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate + title: cinnamyl alcohol + rdf_type: + id: CHEBI:15554 + title: cinnamyl alcohol + - id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2 + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + used_catalyst: + - id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + description: Pd on SiO2 support, unmodified (P-free) reference catalyst + has_quantitative_attribute: + - value: 126.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 (nominal 1 wt% P) + description: Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 1.1 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 118.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 (nominal 3 wt% P) + description: Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 2.6 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 98.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 (nominal 5 wt% P) + description: Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 4.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 72.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + used_reactor: + - id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor + title: batch pressurized reactor + description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred + from the 1-9 bar working pressure range and hot-filtration leaching test noted + in catalytic_data.xlsx. Specific reactor model not stated in the source dataset + files. + product_identification_method: + - title: Conversion/yield quantification + description: Substrate conversion and product yield (%) reported with standard + deviations in catalytic_data.xlsx. Specific analytical instrument not stated + in the source dataset files; GC is the standard method for this reaction class. + id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_product_id + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + reaction_name: + - selective hydrogenation of cinnamyl alcohol + reactor_temperature_range: + - description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + min_value: 303.15 + max_value: 343.15 + unit: https://qudt.org/vocab/unit/K + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + experiment_pressure: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: Minimum pressure in the design space + unit: https://qudt.org/vocab/unit/BAR + - value: 9.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: Maximum pressure in the design space + unit: https://qudt.org/vocab/unit/BAR +- id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3 + title: + - Selective hydrogenation of citral over Pd-P/Al2O3 catalysts + description: + - Selective hydrogenation of citral over 3 Pd/P/Al2O3 catalysts (1, 3, 5 wt% nominal + P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, + pressure, phosphorus loading, and time. Conversion ranged 15-85%, yield 15-65% + across the 9-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_FF_Citral'). + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate + title: citral + rdf_type: + id: CHEBI:29085 + title: citral + - id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2 + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + used_catalyst: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 (nominal 1 wt% P) + description: Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 0.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 118.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 (nominal 3 wt% P) + description: Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 2.5 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 105.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 (nominal 5 wt% P) + description: Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 1.9 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 4.6 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 108.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + used_reactor: + - id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor + title: batch pressurized reactor + description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred + from the 1-9 bar working pressure range and hot-filtration leaching test noted + in catalytic_data.xlsx. Specific reactor model not stated in the source dataset + files. + product_identification_method: + - title: Conversion/yield quantification + description: Substrate conversion and product yield (%) reported with standard + deviations in catalytic_data.xlsx. Specific analytical instrument not stated + in the source dataset files; GC is the standard method for this reaction class. + id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + reaction_name: + - selective hydrogenation of citral + reactor_temperature_range: + - description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + min_value: 303.15 + max_value: 343.15 + unit: https://qudt.org/vocab/unit/K + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + experiment_pressure: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: Minimum pressure in the design space + unit: https://qudt.org/vocab/unit/BAR + - value: 9.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: Maximum pressure in the design space + unit: https://qudt.org/vocab/unit/BAR +- id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2 + title: + - Selective hydrogenation of citral over Pd-P/SiO2 catalysts + description: + - Selective hydrogenation of citral over 3 Pd/P/SiO2 catalysts (1, 3, 5 wt% nominal + P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, + pressure, phosphorus loading, and time. Conversion ranged 11-100%, yield 11-84% + across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_Citral'). + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate + title: citral + rdf_type: + id: CHEBI:29085 + title: citral + - id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2 + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + used_catalyst: + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 (nominal 1 wt% P) + description: Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 1.1 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 118.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 (nominal 3 wt% P) + description: Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 2.6 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 98.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 (nominal 5 wt% P) + description: Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier) + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured Pd loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 4.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: ICP-AES measured P loading (icp_results.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 72.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + description: BET specific surface area (bet_results.txt) + unit: https://qudt.org/vocab/unit/M2-PER-GM + has_physical_state: SOLID + used_reactor: + - id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor + title: batch pressurized reactor + description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred + from the 1-9 bar working pressure range and hot-filtration leaching test noted + in catalytic_data.xlsx. Specific reactor model not stated in the source dataset + files. + product_identification_method: + - title: Conversion/yield quantification + description: Substrate conversion and product yield (%) reported with standard + deviations in catalytic_data.xlsx. Specific analytical instrument not stated + in the source dataset files; GC is the standard method for this reaction class. + id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + reaction_name: + - selective hydrogenation of citral + reactor_temperature_range: + - description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + min_value: 303.15 + max_value: 343.15 + unit: https://qudt.org/vocab/unit/K + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + experiment_pressure: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: Minimum pressure in the design space + unit: https://qudt.org/vocab/unit/BAR + - value: 9.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: Maximum pressure in the design space + unit: https://qudt.org/vocab/unit/BAR +rdf_type: + id: VOC4CAT:0007001 + title: heterogeneous catalysis diff --git a/examples/output/CatalysisDataset-arp5-s69r.json b/examples/output/CatalysisDataset-arp5-s69r.json new file mode 100644 index 000000000..a76a5f0c2 --- /dev/null +++ b/examples/output/CatalysisDataset-arp5-s69r.json @@ -0,0 +1,660 @@ +{ + "id": "hdl:21.11165/4cat/arp5-s69r", + "description": [ + "Catalyst characterization (PXRD, DRIFT, CO chemisorption, XPS, STEM) and catalytic testing data for Pd3P/SiO2 (a phosphorus-modified palladium phosphide catalyst, internal code ARNE01) compared against an unmodified Pd/SiO2 reference (ARNE02), for Pd-catalyzed carbonylation reactions of aryl iodides. 31 batch reactor runs span three reaction types: alkoxycarbonylation (27 runs; mainly iodobenzene + ethanol -> ethyl benzoate, exploring reaction time, base, temperature, and substrate/nucleophile scope), phenoxycarbonylation (1 run, phenol nucleophile), and aminocarbonylation (3 runs, aniline nucleophile, 100-140 C). PXRD additionally covers two further Pd3P/SiO2 loading variants (1 wt% and 10 wt% Pd), and STEM additionally covers a recycled/spent Pd3P/SiO2 sample recovered after catalytic testing; STEM method details are documented but no STEM image/data files are included in the deposited dataset." + ], + "title": [ + "Carbonylation catalysis of aryl halides through active-site engineering" + ], + "was_generated_by": [ + { + "id": "coremeta4cat:CHAR_arp5-s69r_COChemisorption", + "title": [ + "CO chemisorption analysis (2 catalysts)" + ], + "description": [ + "Pulse CO chemisorption at room temperature (25 C) for Pd3P/SiO2 and Pd/SiO2 (2 replicate runs each), used to determine active surface Pd site density / dispersion by comparing CO uptake between the phosphide and the unmodified reference catalyst." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_arp5-s69r_COChemisorption", + "title": "Pulse chemisorption analyser", + "description": "Instrument model not specified in the source dataset files." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, ARNE02)", + "description": "See CatalyticReaction files for full detail." + } + ], + "realized_plan": { + "title": "Pulse CO chemisorption method", + "description": "CO pulses at room temperature; peak areas integrated to determine total CO uptake.", + "id": "coremeta4cat:CHAR_arp5-s69r_COChemisorption_method" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_arp5-s69r_DRIFT", + "title": [ + "DRIFT CO-adsorption spectroscopy (2 catalysts, 2 temperatures)" + ], + "description": [ + "Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed on Pd3P/SiO2 and Pd/SiO2, at 30 C and 100 C (4 spectra total). Atmosphere: 4000 ppm CO, balance Ar, 50 mL/min flow; Ar flush between measurements. Sample: 50 mg, 100-200 micron sieve fraction, in a Harrick in-situ cell with CaF2 windows." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_arp5-s69r_DRIFT", + "title": "VERTEX 70 FTIR spectrometer (Bruker)", + "description": "VERTEX 70 FTIR spectrometer (Bruker) equipped with Praying Mantis diffuse reflection optics (Harrick) and a liquid-nitrogen-cooled mercury cadmium telluride (MCT) detector." + } + ], + "rdf_type": { + "id": "CHMO:0000645", + "title": "diffuse reflectance infrared Fourier transform spectroscopy" + }, + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, ARNE02)", + "description": "See CatalyticReaction files for full detail." + } + ], + "realized_plan": { + "title": "CO-adsorption DRIFT method", + "description": "Reflectance mode; scanner velocity 20 kHz; aperture 6 mm; MIR source, KBr beamsplitter.", + "id": "coremeta4cat:CHAR_arp5-s69r_DRIFT_method" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_arp5-s69r_PXRD", + "title": [ + "Powder XRD phase analysis (4 catalysts)" + ], + "description": [ + "Powder X-ray diffraction for phase identification of Pd/SiO2 (5 wt%, ARNE01/ICSD 85525=Pd3P phase reference, ARNE02/ICSD 52251=Pd phase reference) and two further Pd3P/SiO2 loading variants (1 wt% and 10 wt%), transmission geometry, 2theta 2-90 degrees, ~80 min total measurement per sample." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_arp5-s69r_PXRD", + "title": "Stoe STADI-MP diffractometer", + "description": "Stoe STADI-MP powder diffractometer, Cu X-ray source (lambda=1.54178 A), Ge monochromator." + } + ], + "rdf_type": { + "id": "CHMO:0000158", + "title": "powder X-ray diffraction" + }, + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, ARNE02)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_1wt", + "title": "Pd3P/SiO2 (1 wt% Pd)", + "description": "Lower-loading Pd3P/SiO2 variant, PXRD-only sample." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_10wt", + "title": "Pd3P/SiO2 (10 wt% Pd)", + "description": "Higher-loading Pd3P/SiO2 variant, PXRD-only sample." + } + ], + "realized_plan": { + "title": "Powder XRD measurement method", + "description": "Transmission geometry, air atmosphere, ambient temperature; software INSTPAR.", + "id": "coremeta4cat:CHAR_arp5-s69r_PXRD_method" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_arp5-s69r_STEM", + "title": [ + "STEM/TEM imaging and EDX mapping (3 catalyst samples)" + ], + "description": [ + "Transmission electron microscopy (HRTEM), scanning TEM (HAADF-STEM), and STEM-EDX elemental mapping of Pd3P/SiO2 (ARNE01), Pd/SiO2 (ARNE02), and a recycled/spent Pd3P/SiO2 sample recovered after catalytic testing (ARNE03), for particle size distribution, chemical composition, and crystal structure. Note: STEM-Meta-2.txt documents the method in detail but no image/data files for this technique are included in the deposited dataset." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_arp5-s69r_STEM", + "title": "FEI Osiris ChemiSTEM", + "description": "FEI/Thermo Fisher Osiris ChemiSTEM, combined TEM and STEM with ChemiSTEM EDX detector, Schottky field emission gun, 200 kV high tension, magnification 160-800 kx." + } + ], + "rdf_type": { + "id": "VOC4CAT:0000078", + "title": "transmission electron microscopy" + }, + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, ARNE02)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt_recycled", + "title": "Pd3P/SiO2 (5 wt% Pd, recycled, ARNE03)", + "description": "Spent Pd3P/SiO2 catalyst recovered after catalytic testing, examined by STEM for post-reaction stability." + } + ], + "realized_plan": { + "title": "STEM/TEM imaging and EDX mapping method", + "description": "HRTEM (Digital Micrograph/Gatan) and HAADF-STEM/STEM-EDXS (TEM Imaging and Microscopy/FEI, Esprit/Bruker); Cliff-Lorimer quantification for EDXS.", + "id": "coremeta4cat:CHAR_arp5-s69r_STEM_method" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_arp5-s69r_XPS", + "title": [ + "X-ray photoelectron spectroscopy (2 catalysts, Pd 3d and P 2p)" + ], + "description": [ + "XPS binding energy scans of the Pd 3d core level for Pd/SiO2 and Pd3P/SiO2, and the P 2p core level for Pd3P/SiO2, to compare Pd electronic structure/oxidation state between the phosphide and the unmodified reference catalyst." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_arp5-s69r_XPS", + "title": "XPS spectrometer", + "description": "Instrument model not specified in the source dataset files." + } + ], + "rdf_type": { + "id": "CHMO:0000404", + "title": "X-ray photoelectron spectroscopy" + }, + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, ARNE02)", + "description": "See CatalyticReaction files for full detail." + } + ], + "realized_plan": { + "title": "XPS core-level measurement method", + "description": "Pd 3d scans for both catalysts; P 2p scan additionally for Pd3P/SiO2.", + "id": "coremeta4cat:CHAR_arp5-s69r_XPS_method" + }, + "activity_designator": "Characterization" + } + ], + "creator": [ + { + "name": [ + "Neyyathala, Arjun" + ] + }, + { + "name": [ + "Jung, Felix" + ] + }, + { + "name": [ + "Barth, Simon" + ] + }, + { + "name": [ + "Feldmann, Claus" + ] + }, + { + "name": [ + "Grunwaldt, Jan-Dierk" + ] + }, + { + "name": [ + "Jevtovik, Ivana" + ] + }, + { + "name": [ + "Schunk, Stephan A." + ] + }, + { + "name": [ + "Dolcet, Paolo" + ] + }, + { + "name": [ + "Gross, Silvia" + ] + }, + { + "name": [ + "Hanf, Schirin" + ] + } + ], + "dataset_distribution": [ + { + "access_URL": [ + { + "title": "Repository landing page", + "id": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "description": [ + "Repository landing page providing access to the characterization and catalytic testing data files." + ], + "licence": { + "title": "CC BY 4.0", + "id": "https://creativecommons.org/licenses/by/4.0/" + } + } + ], + "keyword": [ + "Chemistry", + "Catalysis", + "Heterogeneous catalysis", + "Palladium catalyst", + "Palladium phosphide", + "Carbonylation", + "Active-site engineering" + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "publisher": { + "name": [ + "NFDI4Cat Central Data Repository" + ] + }, + "is_about_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_all", + "title": "Pd3P/SiO2 and Pd/SiO2 catalyst samples", + "description": "Palladium phosphide (Pd3P) and unmodified palladium catalysts supported on silica (5 wt% Pd, plus 1 and 10 wt% Pd3P loading variants characterized by PXRD only, and a recycled/spent Pd3P/SiO2 sample characterized by STEM only). See used_catalyst under is_about_activity and evaluated_entity under was_generated_by above for per-sample detail." + } + ], + "is_about_activity": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_Aminocarbonylation", + "title": [ + "Aminocarbonylation of iodobenzene over Pd3P/SiO2 (3 runs)" + ], + "description": [ + "Pd-catalyzed aminocarbonylation of iodobenzene with aniline as the nucleophile (in toluene, triethylamine base) to form benzanilide, over Pd3P/SiO2. 3 runs at 100, 120, and 140 C (5 h, CO 10 bar); yield/conversion increased with temperature from 10% to 78%." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "rdf_type": { + "id": "VOC4CAT:0000247", + "title": "carbonylation" + }, + "used_reactant": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_CO", + "title": "carbon monoxide", + "rdf_type": { + "id": "CHEBI:17245", + "title": "carbon monoxide" + } + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Amino_iodobenzene", + "title": "iodobenzene" + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Amino_aniline", + "title": "aniline" + } + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, internal code ARNE01)", + "description": "Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading.", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "Pd loading (Overview Reaction Description-2.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 0.01, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "description": "Catalyst mass used per batch test", + "unit": "https://qudt.org/vocab/unit/GM" + } + ], + "has_physical_state": "SOLID" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_reactor", + "title": "Parr 5500 series compact reactor", + "description": "Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating." + } + ], + "product_identification_method": [ + { + "title": "GC-MS product quantification", + "description": "Gas chromatography-mass spectrometry with n-decane internal standard.", + "id": "coremeta4cat:REAC_arp5-s69r_Amino_product_id" + } + ], + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "reaction_name": [ + "Pd-catalyzed aminocarbonylation of iodobenzene" + ], + "reactor_temperature_range": [ + { + "description": "100-140 C across the 3 runs", + "min_value": 373.15, + "max_value": 413.15, + "unit": "https://qudt.org/vocab/unit/K", + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature" + } + ], + "experiment_pressure": [ + { + "value": 10.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "description": "Initial CO pressure, constant across the 3 runs", + "unit": "https://qudt.org/vocab/unit/BAR" + } + ] + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation", + "title": [ + "Alkoxycarbonylation of aryl iodides over Pd3P/SiO2 and Pd/SiO2 (27 runs)" + ], + "description": [ + "Pd-catalyzed alkoxycarbonylation (CO insertion + alcohol trapping) of aryl iodides to form aryl esters, mainly iodobenzene + ethanol -> ethyl benzoate. 24 runs used Pd3P/SiO2 (ARNE01), exploring reaction time (5 min - 3 h, series A), base screening (triethylamine, sodium acetate, potassium hydroxide, potassium carbonate, or no base, series B), temperature-time kinetics grid (60-80 C x 0.5-1 h, series k), and substrate/nucleophile scope (methanol, isopropanol, and aryl iodide substrates bromoiodobenzene/iodotoluene/iodoanisole, series S1-S5). 3 further runs (series C) repeated the time-course on Pd/SiO2 (ARNE02, P-free reference) for comparison. Conversion/yield ranged 7-100% across all 27 runs. Batch reactor, CO 6 bar, ethanol solvent (except S1 methanol, S2 isopropanol)." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "rdf_type": { + "id": "VOC4CAT:0000247", + "title": "carbonylation" + }, + "used_reactant": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_CO", + "title": "carbon monoxide", + "rdf_type": { + "id": "CHEBI:17245", + "title": "carbon monoxide" + } + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_substrate", + "title": "aryl iodide substrate", + "description": "Iodobenzene in most runs; bromoiodobenzene (S3), iodotoluene (S4), and iodoanisole (S5) in the substrate-scope runs." + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_alcohol", + "title": "alcohol nucleophile", + "description": "Ethanol in most runs (also the reaction solvent); methanol (S1) and isopropanol (S2) in the nucleophile-scope runs." + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_base", + "title": "base", + "description": "Triethylamine in most runs; sodium acetate, potassium hydroxide, potassium carbonate, or no base in the base-screening runs (series B)." + } + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, internal code ARNE01)", + "description": "Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading.", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "Pd loading (Overview Reaction Description-2.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 0.01, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "description": "Catalyst mass used per batch test", + "unit": "https://qudt.org/vocab/unit/GM" + } + ], + "has_physical_state": "SOLID" + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, internal code ARNE02)", + "description": "Unmodified (phosphorus-free) palladium nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading -- reference catalyst for comparison against the Pd3P phosphide.", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "Pd loading (Overview Reaction Description-2.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 0.01, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "description": "Catalyst mass used per batch test", + "unit": "https://qudt.org/vocab/unit/GM" + } + ], + "has_physical_state": "SOLID" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_reactor", + "title": "Parr 5500 series compact reactor", + "description": "Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating." + } + ], + "product_identification_method": [ + { + "title": "GC-MS product quantification", + "description": "Gas chromatography-mass spectrometry with n-decane internal standard; conversion/yield/selectivity computed from GC-MS peak areas.", + "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_product_id" + } + ], + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "reaction_name": [ + "Pd-catalyzed alkoxycarbonylation of aryl iodides" + ], + "reactor_temperature_range": [ + { + "description": "60-100 C across the 27 runs", + "min_value": 333.15, + "max_value": 373.15, + "unit": "https://qudt.org/vocab/unit/K", + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature" + } + ], + "experiment_pressure": [ + { + "value": 6.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "description": "Initial CO pressure, constant across all 27 runs", + "unit": "https://qudt.org/vocab/unit/BAR" + } + ] + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Phenoxycarbonylation", + "title": [ + "Phenoxycarbonylation of iodobenzene over Pd3P/SiO2 (1 run)" + ], + "description": [ + "Pd-catalyzed phenoxycarbonylation of iodobenzene with phenol as the nucleophile (in toluene, triethylamine base) to form phenyl benzoate, over Pd3P/SiO2. Single run: 100 C, 7 h, CO 6 bar, yield/conversion 30%." + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "rdf_type": { + "id": "VOC4CAT:0000247", + "title": "carbonylation" + }, + "used_reactant": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_CO", + "title": "carbon monoxide", + "rdf_type": { + "id": "CHEBI:17245", + "title": "carbon monoxide" + } + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Phenoxy_iodobenzene", + "title": "iodobenzene" + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Phenoxy_phenol", + "title": "phenol" + } + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, internal code ARNE01)", + "description": "Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading.", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "description": "Pd loading (Overview Reaction Description-2.txt)", + "unit": "https://qudt.org/vocab/unit/PERCENT" + }, + { + "value": 0.01, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "description": "Catalyst mass used per batch test", + "unit": "https://qudt.org/vocab/unit/GM" + } + ], + "has_physical_state": "SOLID" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_reactor", + "title": "Parr 5500 series compact reactor", + "description": "Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating." + } + ], + "product_identification_method": [ + { + "title": "GC-MS product quantification", + "description": "Gas chromatography-mass spectrometry with n-decane internal standard.", + "id": "coremeta4cat:REAC_arp5-s69r_Phenoxy_product_id" + } + ], + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "reaction_name": [ + "Pd-catalyzed phenoxycarbonylation of iodobenzene" + ], + "reactor_temperature_range": [ + { + "description": "100 C, single run", + "min_value": 373.15, + "max_value": 373.15, + "unit": "https://qudt.org/vocab/unit/K", + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature" + } + ], + "experiment_pressure": [ + { + "value": 6.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "description": "Initial CO pressure", + "unit": "https://qudt.org/vocab/unit/BAR" + } + ] + } + ], + "rdf_type": { + "id": "VOC4CAT:0007001", + "title": "heterogeneous catalysis" + }, + "@type": "CatalysisDataset" +} \ No newline at end of file diff --git a/examples/output/CatalysisDataset-arp5-s69r.ttl b/examples/output/CatalysisDataset-arp5-s69r.ttl new file mode 100644 index 000000000..2cf85557f --- /dev/null +++ b/examples/output/CatalysisDataset-arp5-s69r.ttl @@ -0,0 +1,391 @@ +@prefix CHEBI: . +@prefix CHMO: . +@prefix OBI: . +@prefix PATO: . +@prefix RO: . +@prefix RXNO: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix adms: . +@prefix coremeta4cat: . +@prefix dcat: . +@prefix dcterms: . +@prefix foaf: . +@prefix prov: . +@prefix qudt: . +@prefix rdfs: . +@prefix schema1: . +@prefix skos: . +@prefix xsd: . + +CHEBI:17245 a schema1:DefinedTerm ; + schema1:name "carbon monoxide" . + +CHMO:0000158 a schema1:DefinedTerm ; + schema1:name "powder X-ray diffraction" . + +CHMO:0000404 a schema1:DefinedTerm ; + schema1:name "X-ray photoelectron spectroscopy" . + +CHMO:0000645 a schema1:DefinedTerm ; + schema1:name "diffuse reflectance infrared Fourier transform spectroscopy" . + + a dcterms:LicenseDocument ; + dcterms:title "CC BY 4.0" . + + a rdfs:Resource, + dcat:Dataset, + VOC4CAT:0007001 ; + dcterms:creator [ a foaf:Agent ; + foaf:name "Barth, Simon" ], + [ a foaf:Agent ; + foaf:name "Jung, Felix" ], + [ a foaf:Agent ; + foaf:name "Neyyathala, Arjun" ], + [ a foaf:Agent ; + foaf:name "Feldmann, Claus" ], + [ a foaf:Agent ; + foaf:name "Grunwaldt, Jan-Dierk" ], + [ a foaf:Agent ; + foaf:name "Jevtovik, Ivana" ], + [ a foaf:Agent ; + foaf:name "Gross, Silvia" ], + [ a foaf:Agent ; + foaf:name "Schunk, Stephan A." ], + [ a foaf:Agent ; + foaf:name "Dolcet, Paolo" ], + [ a foaf:Agent ; + foaf:name "Hanf, Schirin" ] ; + dcterms:description "Catalyst characterization (PXRD, DRIFT, CO chemisorption, XPS, STEM) and catalytic testing data for Pd3P/SiO2 (a phosphorus-modified palladium phosphide catalyst, internal code ARNE01) compared against an unmodified Pd/SiO2 reference (ARNE02), for Pd-catalyzed carbonylation reactions of aryl iodides. 31 batch reactor runs span three reaction types: alkoxycarbonylation (27 runs; mainly iodobenzene + ethanol -> ethyl benzoate, exploring reaction time, base, temperature, and substrate/nucleophile scope), phenoxycarbonylation (1 run, phenol nucleophile), and aminocarbonylation (3 runs, aniline nucleophile, 100-140 C). PXRD additionally covers two further Pd3P/SiO2 loading variants (1 wt% and 10 wt% Pd), and STEM additionally covers a recycled/spent Pd3P/SiO2 sample recovered after catalytic testing; STEM method details are documented but no STEM image/data files are included in the deposited dataset." ; + dcterms:publisher [ a foaf:Agent ; + foaf:name "NFDI4Cat Central Data Repository" ] ; + dcterms:subject coremeta4cat:CAT_arp5-s69r_all, + coremeta4cat:REAC_arp5-s69r_Aminocarbonylation, + coremeta4cat:REAC_arp5-s69r_Carbonylation, + coremeta4cat:REAC_arp5-s69r_Phenoxycarbonylation ; + dcterms:title "Carbonylation catalysis of aryl halides through active-site engineering", + "Repository landing page" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + dcat:distribution [ a dcat:Distribution ; + dcterms:description "Repository landing page providing access to the characterization and catalytic testing data files." ; + dcterms:license ; + dcat:accessURL ] ; + dcat:keyword "Active-site engineering", + "Carbonylation", + "Catalysis", + "Chemistry", + "Heterogeneous catalysis", + "Palladium catalyst", + "Palladium phosphide" ; + prov:wasGeneratedBy coremeta4cat:CHAR_arp5-s69r_COChemisorption, + coremeta4cat:CHAR_arp5-s69r_DRIFT, + coremeta4cat:CHAR_arp5-s69r_PXRD, + coremeta4cat:CHAR_arp5-s69r_STEM, + coremeta4cat:CHAR_arp5-s69r_XPS . + +coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_10wt a prov:Entity ; + dcterms:description "Higher-loading Pd3P/SiO2 variant, PXRD-only sample." ; + dcterms:title "Pd3P/SiO2 (10 wt% Pd)" . + +coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_1wt a prov:Entity ; + dcterms:description "Lower-loading Pd3P/SiO2 variant, PXRD-only sample." ; + dcterms:title "Pd3P/SiO2 (1 wt% Pd)" . + +coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt_recycled a prov:Entity ; + dcterms:description "Spent Pd3P/SiO2 catalyst recovered after catalytic testing, examined by STEM for post-reaction stability." ; + dcterms:title "Pd3P/SiO2 (5 wt% Pd, recycled, ARNE03)" . + +coremeta4cat:CAT_arp5-s69r_all a prov:Entity ; + dcterms:description "Palladium phosphide (Pd3P) and unmodified palladium catalysts supported on silica (5 wt% Pd, plus 1 and 10 wt% Pd3P loading variants characterized by PXRD only, and a recycled/spent Pd3P/SiO2 sample characterized by STEM only). See used_catalyst under is_about_activity and evaluated_entity under was_generated_by above for per-sample detail." ; + dcterms:title "Pd3P/SiO2 and Pd/SiO2 catalyst samples" . + +coremeta4cat:CHAR_arp5-s69r_COChemisorption a "Characterization" ; + dcterms:description "Pulse CO chemisorption at room temperature (25 C) for Pd3P/SiO2 and Pd/SiO2 (2 replicate runs each), used to determine active surface Pd site density / dispersion by comparing CO uptake between the phosphide and the unmodified reference catalyst." ; + dcterms:title "CO chemisorption analysis (2 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:used coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt, + coremeta4cat:CHAR_arp5-s69r_COChemisorption_method ; + prov:wasAssociatedWith coremeta4cat:DEV_arp5-s69r_COChemisorption . + +coremeta4cat:CHAR_arp5-s69r_COChemisorption_method a OBI:0000272 ; + dcterms:description "CO pulses at room temperature; peak areas integrated to determine total CO uptake." ; + dcterms:title "Pulse CO chemisorption method" . + +coremeta4cat:CHAR_arp5-s69r_DRIFT a CHMO:0000645, + "Characterization" ; + dcterms:description "Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed on Pd3P/SiO2 and Pd/SiO2, at 30 C and 100 C (4 spectra total). Atmosphere: 4000 ppm CO, balance Ar, 50 mL/min flow; Ar flush between measurements. Sample: 50 mg, 100-200 micron sieve fraction, in a Harrick in-situ cell with CaF2 windows." ; + dcterms:title "DRIFT CO-adsorption spectroscopy (2 catalysts, 2 temperatures)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:used coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt, + coremeta4cat:CHAR_arp5-s69r_DRIFT_method ; + prov:wasAssociatedWith coremeta4cat:DEV_arp5-s69r_DRIFT . + +coremeta4cat:CHAR_arp5-s69r_DRIFT_method a OBI:0000272 ; + dcterms:description "Reflectance mode; scanner velocity 20 kHz; aperture 6 mm; MIR source, KBr beamsplitter." ; + dcterms:title "CO-adsorption DRIFT method" . + +coremeta4cat:CHAR_arp5-s69r_PXRD a CHMO:0000158, + "Characterization" ; + dcterms:description "Powder X-ray diffraction for phase identification of Pd/SiO2 (5 wt%, ARNE01/ICSD 85525=Pd3P phase reference, ARNE02/ICSD 52251=Pd phase reference) and two further Pd3P/SiO2 loading variants (1 wt% and 10 wt%), transmission geometry, 2theta 2-90 degrees, ~80 min total measurement per sample." ; + dcterms:title "Powder XRD phase analysis (4 catalysts)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:used coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_10wt, + coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_1wt, + coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt, + coremeta4cat:CHAR_arp5-s69r_PXRD_method ; + prov:wasAssociatedWith coremeta4cat:DEV_arp5-s69r_PXRD . + +coremeta4cat:CHAR_arp5-s69r_PXRD_method a OBI:0000272 ; + dcterms:description "Transmission geometry, air atmosphere, ambient temperature; software INSTPAR." ; + dcterms:title "Powder XRD measurement method" . + +coremeta4cat:CHAR_arp5-s69r_STEM a VOC4CAT:0000078, + "Characterization" ; + dcterms:description "Transmission electron microscopy (HRTEM), scanning TEM (HAADF-STEM), and STEM-EDX elemental mapping of Pd3P/SiO2 (ARNE01), Pd/SiO2 (ARNE02), and a recycled/spent Pd3P/SiO2 sample recovered after catalytic testing (ARNE03), for particle size distribution, chemical composition, and crystal structure. Note: STEM-Meta-2.txt documents the method in detail but no image/data files for this technique are included in the deposited dataset." ; + dcterms:title "STEM/TEM imaging and EDX mapping (3 catalyst samples)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:used coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt_recycled, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt, + coremeta4cat:CHAR_arp5-s69r_STEM_method ; + prov:wasAssociatedWith coremeta4cat:DEV_arp5-s69r_STEM . + +coremeta4cat:CHAR_arp5-s69r_STEM_method a OBI:0000272 ; + dcterms:description "HRTEM (Digital Micrograph/Gatan) and HAADF-STEM/STEM-EDXS (TEM Imaging and Microscopy/FEI, Esprit/Bruker); Cliff-Lorimer quantification for EDXS." ; + dcterms:title "STEM/TEM imaging and EDX mapping method" . + +coremeta4cat:CHAR_arp5-s69r_XPS a CHMO:0000404, + "Characterization" ; + dcterms:description "XPS binding energy scans of the Pd 3d core level for Pd/SiO2 and Pd3P/SiO2, and the P 2p core level for Pd3P/SiO2, to compare Pd electronic structure/oxidation state between the phosphide and the unmodified reference catalyst." ; + dcterms:title "X-ray photoelectron spectroscopy (2 catalysts, Pd 3d and P 2p)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:used coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt, + coremeta4cat:CHAR_arp5-s69r_XPS_method ; + prov:wasAssociatedWith coremeta4cat:DEV_arp5-s69r_XPS . + +coremeta4cat:CHAR_arp5-s69r_XPS_method a OBI:0000272 ; + dcterms:description "Pd 3d scans for both catalysts; P 2p scan additionally for Pd3P/SiO2." ; + dcterms:title "XPS core-level measurement method" . + +coremeta4cat:DEV_arp5-s69r_COChemisorption a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "Pulse chemisorption analyser" . + +coremeta4cat:DEV_arp5-s69r_DRIFT a prov:Agent ; + dcterms:description "VERTEX 70 FTIR spectrometer (Bruker) equipped with Praying Mantis diffuse reflection optics (Harrick) and a liquid-nitrogen-cooled mercury cadmium telluride (MCT) detector." ; + dcterms:title "VERTEX 70 FTIR spectrometer (Bruker)" . + +coremeta4cat:DEV_arp5-s69r_PXRD a prov:Agent ; + dcterms:description "Stoe STADI-MP powder diffractometer, Cu X-ray source (lambda=1.54178 A), Ge monochromator." ; + dcterms:title "Stoe STADI-MP diffractometer" . + +coremeta4cat:DEV_arp5-s69r_STEM a prov:Agent ; + dcterms:description "FEI/Thermo Fisher Osiris ChemiSTEM, combined TEM and STEM with ChemiSTEM EDX detector, Schottky field emission gun, 200 kV high tension, magnification 160-800 kx." ; + dcterms:title "FEI Osiris ChemiSTEM" . + +coremeta4cat:DEV_arp5-s69r_XPS a prov:Agent ; + dcterms:description "Instrument model not specified in the source dataset files." ; + dcterms:title "XPS spectrometer" . + +coremeta4cat:REAC_arp5-s69r_Amino_aniline a SIO:010411 ; + dcterms:title "aniline" . + +coremeta4cat:REAC_arp5-s69r_Amino_iodobenzene a SIO:010411 ; + dcterms:title "iodobenzene" . + +coremeta4cat:REAC_arp5-s69r_Amino_product_id a OBI:0000272 ; + dcterms:description "Gas chromatography-mass spectrometry with n-decane internal standard." ; + dcterms:title "GC-MS product quantification" . + +coremeta4cat:REAC_arp5-s69r_Aminocarbonylation a coremeta4cat:CatalyticReaction, + VOC4CAT:0000247 ; + RO:0004009 coremeta4cat:REAC_arp5-s69r_Amino_aniline, + coremeta4cat:REAC_arp5-s69r_Amino_iodobenzene, + coremeta4cat:REAC_arp5-s69r_CO ; + RXNO:0000425 coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt ; + dcterms:description "Pd-catalyzed aminocarbonylation of iodobenzene with aniline as the nucleophile (in toluene, triethylamine base) to form benzanilide, over Pd3P/SiO2. 3 runs at 100, 120, and 140 C (5 h, CO 10 bar); yield/conversion increased with temperature from 10% to 78%." ; + dcterms:title "Aminocarbonylation of iodobenzene over Pd3P/SiO2 (3 runs)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_arp5-s69r_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_arp5-s69r_Amino_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Initial CO pressure, constant across the 3 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "10.0"^^xsd:float ] ; + VOC4CAT:0007009 "Pd-catalyzed aminocarbonylation of iodobenzene" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "100-140 C across the 3 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "413.15"^^xsd:float ; + coremeta4cat:minValue "373.15"^^xsd:float ] . + +coremeta4cat:REAC_arp5-s69r_Carbonylation a coremeta4cat:CatalyticReaction, + VOC4CAT:0000247 ; + RO:0004009 coremeta4cat:REAC_arp5-s69r_CO, + coremeta4cat:REAC_arp5-s69r_Carbonylation_alcohol, + coremeta4cat:REAC_arp5-s69r_Carbonylation_base, + coremeta4cat:REAC_arp5-s69r_Carbonylation_substrate ; + RXNO:0000425 coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt, + coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt ; + dcterms:description "Pd-catalyzed alkoxycarbonylation (CO insertion + alcohol trapping) of aryl iodides to form aryl esters, mainly iodobenzene + ethanol -> ethyl benzoate. 24 runs used Pd3P/SiO2 (ARNE01), exploring reaction time (5 min - 3 h, series A), base screening (triethylamine, sodium acetate, potassium hydroxide, potassium carbonate, or no base, series B), temperature-time kinetics grid (60-80 C x 0.5-1 h, series k), and substrate/nucleophile scope (methanol, isopropanol, and aryl iodide substrates bromoiodobenzene/iodotoluene/iodoanisole, series S1-S5). 3 further runs (series C) repeated the time-course on Pd/SiO2 (ARNE02, P-free reference) for comparison. Conversion/yield ranged 7-100% across all 27 runs. Batch reactor, CO 6 bar, ethanol solvent (except S1 methanol, S2 isopropanol)." ; + dcterms:title "Alkoxycarbonylation of aryl iodides over Pd3P/SiO2 and Pd/SiO2 (27 runs)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_arp5-s69r_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_arp5-s69r_Carbonylation_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Initial CO pressure, constant across all 27 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "6.0"^^xsd:float ] ; + VOC4CAT:0007009 "Pd-catalyzed alkoxycarbonylation of aryl iodides" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "60-100 C across the 27 runs" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "373.15"^^xsd:float ; + coremeta4cat:minValue "333.15"^^xsd:float ] . + +coremeta4cat:REAC_arp5-s69r_Carbonylation_alcohol a SIO:010411 ; + dcterms:description "Ethanol in most runs (also the reaction solvent); methanol (S1) and isopropanol (S2) in the nucleophile-scope runs." ; + dcterms:title "alcohol nucleophile" . + +coremeta4cat:REAC_arp5-s69r_Carbonylation_base a SIO:010411 ; + dcterms:description "Triethylamine in most runs; sodium acetate, potassium hydroxide, potassium carbonate, or no base in the base-screening runs (series B)." ; + dcterms:title "base" . + +coremeta4cat:REAC_arp5-s69r_Carbonylation_product_id a OBI:0000272 ; + dcterms:description "Gas chromatography-mass spectrometry with n-decane internal standard; conversion/yield/selectivity computed from GC-MS peak areas." ; + dcterms:title "GC-MS product quantification" . + +coremeta4cat:REAC_arp5-s69r_Carbonylation_substrate a SIO:010411 ; + dcterms:description "Iodobenzene in most runs; bromoiodobenzene (S3), iodotoluene (S4), and iodoanisole (S5) in the substrate-scope runs." ; + dcterms:title "aryl iodide substrate" . + +coremeta4cat:REAC_arp5-s69r_Phenoxy_iodobenzene a SIO:010411 ; + dcterms:title "iodobenzene" . + +coremeta4cat:REAC_arp5-s69r_Phenoxy_phenol a SIO:010411 ; + dcterms:title "phenol" . + +coremeta4cat:REAC_arp5-s69r_Phenoxy_product_id a OBI:0000272 ; + dcterms:description "Gas chromatography-mass spectrometry with n-decane internal standard." ; + dcterms:title "GC-MS product quantification" . + +coremeta4cat:REAC_arp5-s69r_Phenoxycarbonylation a coremeta4cat:CatalyticReaction, + VOC4CAT:0000247 ; + RO:0004009 coremeta4cat:REAC_arp5-s69r_CO, + coremeta4cat:REAC_arp5-s69r_Phenoxy_iodobenzene, + coremeta4cat:REAC_arp5-s69r_Phenoxy_phenol ; + RXNO:0000425 coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt ; + dcterms:description "Pd-catalyzed phenoxycarbonylation of iodobenzene with phenol as the nucleophile (in toluene, triethylamine base) to form phenyl benzoate, over Pd3P/SiO2. Single run: 100 C, 7 h, CO 6 bar, yield/conversion 30%." ; + dcterms:title "Phenoxycarbonylation of iodobenzene over Pd3P/SiO2 (1 run)" ; + adms:identifier [ a adms:Identifier ; + skos:notation "https://hdl.handle.net/21.11165/4cat/arp5-s69r" ] ; + prov:wasAssociatedWith coremeta4cat:REAC_arp5-s69r_reactor ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:product_identification_method coremeta4cat:REAC_arp5-s69r_Phenoxy_product_id ; + VOC4CAT:0000118 [ a qudt:Quantity ; + dcterms:description "Initial CO pressure" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "6.0"^^xsd:float ] ; + VOC4CAT:0007009 "Pd-catalyzed phenoxycarbonylation of iodobenzene" ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + dcterms:description "100 C, single run" ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "373.15"^^xsd:float ; + coremeta4cat:minValue "373.15"^^xsd:float ] . + +VOC4CAT:0000078 a schema1:DefinedTerm ; + schema1:name "transmission electron microscopy" . + +coremeta4cat:REAC_arp5-s69r_CO a CHEBI:17245, + SIO:010411 ; + dcterms:title "carbon monoxide" . + +coremeta4cat:REAC_arp5-s69r_reactor a VOC4CAT:0007018 ; + dcterms:description "Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating." ; + dcterms:title "Parr 5500 series compact reactor" . + +VOC4CAT:0000247 a schema1:DefinedTerm ; + schema1:name "carbonylation" . + +VOC4CAT:0007001 a schema1:DefinedTerm ; + schema1:name "heterogeneous catalysis" . + +coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt a SIO:010344, + prov:Entity ; + dcterms:description "See CatalyticReaction files for full detail.", + "Unmodified (phosphorus-free) palladium nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading -- reference catalyst for comparison against the Pd3P phosphide." ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Pd loading (Overview Reaction Description-2.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst mass used per batch test" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.01"^^xsd:float ] ; + dcterms:title "Pd/SiO2 (5 wt% Pd, ARNE02)", + "Pd/SiO2 (5 wt% Pd, internal code ARNE02)" ; + SIO:000008 PATO:0001736 . + +coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt a SIO:010344, + prov:Entity ; + dcterms:description "Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading.", + "See CatalyticReaction files for full detail." ; + dcterms:relation [ a qudt:Quantity ; + dcterms:description "Catalyst mass used per batch test" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.01"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Pd loading (Overview Reaction Description-2.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Pd loading (Overview Reaction Description-2.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Pd loading (Overview Reaction Description-2.txt)" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.0"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst mass used per batch test" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.01"^^xsd:float ], + [ a qudt:Quantity ; + dcterms:description "Catalyst mass used per batch test" ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.01"^^xsd:float ] ; + dcterms:title "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "Pd3P/SiO2 (5 wt% Pd, internal code ARNE01)" ; + SIO:000008 PATO:0001736 . + diff --git a/examples/output/CatalysisDataset-arp5-s69r.yaml b/examples/output/CatalysisDataset-arp5-s69r.yaml new file mode 100644 index 000000000..f68acae71 --- /dev/null +++ b/examples/output/CatalysisDataset-arp5-s69r.yaml @@ -0,0 +1,454 @@ +id: hdl:21.11165/4cat/arp5-s69r +description: +- 'Catalyst characterization (PXRD, DRIFT, CO chemisorption, XPS, STEM) and catalytic + testing data for Pd3P/SiO2 (a phosphorus-modified palladium phosphide catalyst, + internal code ARNE01) compared against an unmodified Pd/SiO2 reference (ARNE02), + for Pd-catalyzed carbonylation reactions of aryl iodides. 31 batch reactor runs + span three reaction types: alkoxycarbonylation (27 runs; mainly iodobenzene + ethanol + -> ethyl benzoate, exploring reaction time, base, temperature, and substrate/nucleophile + scope), phenoxycarbonylation (1 run, phenol nucleophile), and aminocarbonylation + (3 runs, aniline nucleophile, 100-140 C). PXRD additionally covers two further Pd3P/SiO2 + loading variants (1 wt% and 10 wt% Pd), and STEM additionally covers a recycled/spent + Pd3P/SiO2 sample recovered after catalytic testing; STEM method details are documented + but no STEM image/data files are included in the deposited dataset.' +title: +- Carbonylation catalysis of aryl halides through active-site engineering +was_generated_by: +- id: coremeta4cat:CHAR_arp5-s69r_COChemisorption + title: + - CO chemisorption analysis (2 catalysts) + description: + - Pulse CO chemisorption at room temperature (25 C) for Pd3P/SiO2 and Pd/SiO2 (2 + replicate runs each), used to determine active surface Pd site density / dispersion + by comparing CO uptake between the phosphide and the unmodified reference catalyst. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + carried_out_by: + - id: coremeta4cat:DEV_arp5-s69r_COChemisorption + title: Pulse chemisorption analyser + description: Instrument model not specified in the source dataset files. + evaluated_entity: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + description: See CatalyticReaction files for full detail. + realized_plan: + title: Pulse CO chemisorption method + description: CO pulses at room temperature; peak areas integrated to determine + total CO uptake. + id: coremeta4cat:CHAR_arp5-s69r_COChemisorption_method + activity_designator: Characterization +- id: coremeta4cat:CHAR_arp5-s69r_DRIFT + title: + - DRIFT CO-adsorption spectroscopy (2 catalysts, 2 temperatures) + description: + - 'Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed on + Pd3P/SiO2 and Pd/SiO2, at 30 C and 100 C (4 spectra total). Atmosphere: 4000 ppm + CO, balance Ar, 50 mL/min flow; Ar flush between measurements. Sample: 50 mg, + 100-200 micron sieve fraction, in a Harrick in-situ cell with CaF2 windows.' + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + carried_out_by: + - id: coremeta4cat:DEV_arp5-s69r_DRIFT + title: VERTEX 70 FTIR spectrometer (Bruker) + description: VERTEX 70 FTIR spectrometer (Bruker) equipped with Praying Mantis + diffuse reflection optics (Harrick) and a liquid-nitrogen-cooled mercury cadmium + telluride (MCT) detector. + rdf_type: + id: CHMO:0000645 + title: diffuse reflectance infrared Fourier transform spectroscopy + evaluated_entity: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + description: See CatalyticReaction files for full detail. + realized_plan: + title: CO-adsorption DRIFT method + description: Reflectance mode; scanner velocity 20 kHz; aperture 6 mm; MIR source, + KBr beamsplitter. + id: coremeta4cat:CHAR_arp5-s69r_DRIFT_method + activity_designator: Characterization +- id: coremeta4cat:CHAR_arp5-s69r_PXRD + title: + - Powder XRD phase analysis (4 catalysts) + description: + - Powder X-ray diffraction for phase identification of Pd/SiO2 (5 wt%, ARNE01/ICSD + 85525=Pd3P phase reference, ARNE02/ICSD 52251=Pd phase reference) and two further + Pd3P/SiO2 loading variants (1 wt% and 10 wt%), transmission geometry, 2theta 2-90 + degrees, ~80 min total measurement per sample. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + carried_out_by: + - id: coremeta4cat:DEV_arp5-s69r_PXRD + title: Stoe STADI-MP diffractometer + description: Stoe STADI-MP powder diffractometer, Cu X-ray source (lambda=1.54178 + A), Ge monochromator. + rdf_type: + id: CHMO:0000158 + title: powder X-ray diffraction + evaluated_entity: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_1wt + title: Pd3P/SiO2 (1 wt% Pd) + description: Lower-loading Pd3P/SiO2 variant, PXRD-only sample. + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_10wt + title: Pd3P/SiO2 (10 wt% Pd) + description: Higher-loading Pd3P/SiO2 variant, PXRD-only sample. + realized_plan: + title: Powder XRD measurement method + description: Transmission geometry, air atmosphere, ambient temperature; software + INSTPAR. + id: coremeta4cat:CHAR_arp5-s69r_PXRD_method + activity_designator: Characterization +- id: coremeta4cat:CHAR_arp5-s69r_STEM + title: + - STEM/TEM imaging and EDX mapping (3 catalyst samples) + description: + - 'Transmission electron microscopy (HRTEM), scanning TEM (HAADF-STEM), and STEM-EDX + elemental mapping of Pd3P/SiO2 (ARNE01), Pd/SiO2 (ARNE02), and a recycled/spent + Pd3P/SiO2 sample recovered after catalytic testing (ARNE03), for particle size + distribution, chemical composition, and crystal structure. Note: STEM-Meta-2.txt + documents the method in detail but no image/data files for this technique are + included in the deposited dataset.' + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + carried_out_by: + - id: coremeta4cat:DEV_arp5-s69r_STEM + title: FEI Osiris ChemiSTEM + description: FEI/Thermo Fisher Osiris ChemiSTEM, combined TEM and STEM with ChemiSTEM + EDX detector, Schottky field emission gun, 200 kV high tension, magnification + 160-800 kx. + rdf_type: + id: VOC4CAT:0000078 + title: transmission electron microscopy + evaluated_entity: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt_recycled + title: Pd3P/SiO2 (5 wt% Pd, recycled, ARNE03) + description: Spent Pd3P/SiO2 catalyst recovered after catalytic testing, examined + by STEM for post-reaction stability. + realized_plan: + title: STEM/TEM imaging and EDX mapping method + description: HRTEM (Digital Micrograph/Gatan) and HAADF-STEM/STEM-EDXS (TEM Imaging + and Microscopy/FEI, Esprit/Bruker); Cliff-Lorimer quantification for EDXS. + id: coremeta4cat:CHAR_arp5-s69r_STEM_method + activity_designator: Characterization +- id: coremeta4cat:CHAR_arp5-s69r_XPS + title: + - X-ray photoelectron spectroscopy (2 catalysts, Pd 3d and P 2p) + description: + - XPS binding energy scans of the Pd 3d core level for Pd/SiO2 and Pd3P/SiO2, and + the P 2p core level for Pd3P/SiO2, to compare Pd electronic structure/oxidation + state between the phosphide and the unmodified reference catalyst. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + carried_out_by: + - id: coremeta4cat:DEV_arp5-s69r_XPS + title: XPS spectrometer + description: Instrument model not specified in the source dataset files. + rdf_type: + id: CHMO:0000404 + title: X-ray photoelectron spectroscopy + evaluated_entity: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + description: See CatalyticReaction files for full detail. + realized_plan: + title: XPS core-level measurement method + description: Pd 3d scans for both catalysts; P 2p scan additionally for Pd3P/SiO2. + id: coremeta4cat:CHAR_arp5-s69r_XPS_method + activity_designator: Characterization +creator: +- name: + - Neyyathala, Arjun +- name: + - Jung, Felix +- name: + - Barth, Simon +- name: + - Feldmann, Claus +- name: + - Grunwaldt, Jan-Dierk +- name: + - Jevtovik, Ivana +- name: + - Schunk, Stephan A. +- name: + - Dolcet, Paolo +- name: + - Gross, Silvia +- name: + - Hanf, Schirin +dataset_distribution: +- access_URL: + - title: Repository landing page + id: https://hdl.handle.net/21.11165/4cat/arp5-s69r + description: + - Repository landing page providing access to the characterization and catalytic + testing data files. + licence: + title: CC BY 4.0 + id: https://creativecommons.org/licenses/by/4.0/ +keyword: +- Chemistry +- Catalysis +- Heterogeneous catalysis +- Palladium catalyst +- Palladium phosphide +- Carbonylation +- Active-site engineering +other_identifier: +- notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r +publisher: + name: + - NFDI4Cat Central Data Repository +is_about_entity: +- id: coremeta4cat:CAT_arp5-s69r_all + title: Pd3P/SiO2 and Pd/SiO2 catalyst samples + description: Palladium phosphide (Pd3P) and unmodified palladium catalysts supported + on silica (5 wt% Pd, plus 1 and 10 wt% Pd3P loading variants characterized by + PXRD only, and a recycled/spent Pd3P/SiO2 sample characterized by STEM only). + See used_catalyst under is_about_activity and evaluated_entity under was_generated_by + above for per-sample detail. +is_about_activity: +- id: coremeta4cat:REAC_arp5-s69r_Aminocarbonylation + title: + - Aminocarbonylation of iodobenzene over Pd3P/SiO2 (3 runs) + description: + - Pd-catalyzed aminocarbonylation of iodobenzene with aniline as the nucleophile + (in toluene, triethylamine base) to form benzanilide, over Pd3P/SiO2. 3 runs at + 100, 120, and 140 C (5 h, CO 10 bar); yield/conversion increased with temperature + from 10% to 78%. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + rdf_type: + id: VOC4CAT:0000247 + title: carbonylation + used_reactant: + - id: coremeta4cat:REAC_arp5-s69r_CO + title: carbon monoxide + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + - id: coremeta4cat:REAC_arp5-s69r_Amino_iodobenzene + title: iodobenzene + - id: coremeta4cat:REAC_arp5-s69r_Amino_aniline + title: aniline + used_catalyst: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, internal code ARNE01) + description: Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% + Pd, 0.5 mol% metal loading. + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: Pd loading (Overview Reaction Description-2.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 0.01 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: Catalyst mass used per batch test + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + used_reactor: + - id: coremeta4cat:REAC_arp5-s69r_reactor + title: Parr 5500 series compact reactor + description: Batch autoclave, cylindrical stainless steel reaction chamber (25 + mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating. + product_identification_method: + - title: GC-MS product quantification + description: Gas chromatography-mass spectrometry with n-decane internal standard. + id: coremeta4cat:REAC_arp5-s69r_Amino_product_id + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + reaction_name: + - Pd-catalyzed aminocarbonylation of iodobenzene + reactor_temperature_range: + - description: 100-140 C across the 3 runs + min_value: 373.15 + max_value: 413.15 + unit: https://qudt.org/vocab/unit/K + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + experiment_pressure: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: Initial CO pressure, constant across the 3 runs + unit: https://qudt.org/vocab/unit/BAR +- id: coremeta4cat:REAC_arp5-s69r_Carbonylation + title: + - Alkoxycarbonylation of aryl iodides over Pd3P/SiO2 and Pd/SiO2 (27 runs) + description: + - Pd-catalyzed alkoxycarbonylation (CO insertion + alcohol trapping) of aryl iodides + to form aryl esters, mainly iodobenzene + ethanol -> ethyl benzoate. 24 runs used + Pd3P/SiO2 (ARNE01), exploring reaction time (5 min - 3 h, series A), base screening + (triethylamine, sodium acetate, potassium hydroxide, potassium carbonate, or no + base, series B), temperature-time kinetics grid (60-80 C x 0.5-1 h, series k), + and substrate/nucleophile scope (methanol, isopropanol, and aryl iodide substrates + bromoiodobenzene/iodotoluene/iodoanisole, series S1-S5). 3 further runs (series + C) repeated the time-course on Pd/SiO2 (ARNE02, P-free reference) for comparison. + Conversion/yield ranged 7-100% across all 27 runs. Batch reactor, CO 6 bar, ethanol + solvent (except S1 methanol, S2 isopropanol). + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + rdf_type: + id: VOC4CAT:0000247 + title: carbonylation + used_reactant: + - id: coremeta4cat:REAC_arp5-s69r_CO + title: carbon monoxide + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + - id: coremeta4cat:REAC_arp5-s69r_Carbonylation_substrate + title: aryl iodide substrate + description: Iodobenzene in most runs; bromoiodobenzene (S3), iodotoluene (S4), + and iodoanisole (S5) in the substrate-scope runs. + - id: coremeta4cat:REAC_arp5-s69r_Carbonylation_alcohol + title: alcohol nucleophile + description: Ethanol in most runs (also the reaction solvent); methanol (S1) and + isopropanol (S2) in the nucleophile-scope runs. + - id: coremeta4cat:REAC_arp5-s69r_Carbonylation_base + title: base + description: Triethylamine in most runs; sodium acetate, potassium hydroxide, + potassium carbonate, or no base in the base-screening runs (series B). + used_catalyst: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, internal code ARNE01) + description: Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% + Pd, 0.5 mol% metal loading. + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: Pd loading (Overview Reaction Description-2.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 0.01 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: Catalyst mass used per batch test + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, internal code ARNE02) + description: Unmodified (phosphorus-free) palladium nanoparticles supported on + silica, 5 wt% Pd, 0.5 mol% metal loading -- reference catalyst for comparison + against the Pd3P phosphide. + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: Pd loading (Overview Reaction Description-2.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 0.01 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: Catalyst mass used per batch test + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + used_reactor: + - id: coremeta4cat:REAC_arp5-s69r_reactor + title: Parr 5500 series compact reactor + description: Batch autoclave, cylindrical stainless steel reaction chamber (25 + mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating. + product_identification_method: + - title: GC-MS product quantification + description: Gas chromatography-mass spectrometry with n-decane internal standard; + conversion/yield/selectivity computed from GC-MS peak areas. + id: coremeta4cat:REAC_arp5-s69r_Carbonylation_product_id + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + reaction_name: + - Pd-catalyzed alkoxycarbonylation of aryl iodides + reactor_temperature_range: + - description: 60-100 C across the 27 runs + min_value: 333.15 + max_value: 373.15 + unit: https://qudt.org/vocab/unit/K + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + experiment_pressure: + - value: 6.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: Initial CO pressure, constant across all 27 runs + unit: https://qudt.org/vocab/unit/BAR +- id: coremeta4cat:REAC_arp5-s69r_Phenoxycarbonylation + title: + - Phenoxycarbonylation of iodobenzene over Pd3P/SiO2 (1 run) + description: + - 'Pd-catalyzed phenoxycarbonylation of iodobenzene with phenol as the nucleophile + (in toluene, triethylamine base) to form phenyl benzoate, over Pd3P/SiO2. Single + run: 100 C, 7 h, CO 6 bar, yield/conversion 30%.' + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + rdf_type: + id: VOC4CAT:0000247 + title: carbonylation + used_reactant: + - id: coremeta4cat:REAC_arp5-s69r_CO + title: carbon monoxide + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + - id: coremeta4cat:REAC_arp5-s69r_Phenoxy_iodobenzene + title: iodobenzene + - id: coremeta4cat:REAC_arp5-s69r_Phenoxy_phenol + title: phenol + used_catalyst: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, internal code ARNE01) + description: Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% + Pd, 0.5 mol% metal loading. + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + description: Pd loading (Overview Reaction Description-2.txt) + unit: https://qudt.org/vocab/unit/PERCENT + - value: 0.01 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + description: Catalyst mass used per batch test + unit: https://qudt.org/vocab/unit/GM + has_physical_state: SOLID + used_reactor: + - id: coremeta4cat:REAC_arp5-s69r_reactor + title: Parr 5500 series compact reactor + description: Batch autoclave, cylindrical stainless steel reaction chamber (25 + mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating. + product_identification_method: + - title: GC-MS product quantification + description: Gas chromatography-mass spectrometry with n-decane internal standard. + id: coremeta4cat:REAC_arp5-s69r_Phenoxy_product_id + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + reaction_name: + - Pd-catalyzed phenoxycarbonylation of iodobenzene + reactor_temperature_range: + - description: 100 C, single run + min_value: 373.15 + max_value: 373.15 + unit: https://qudt.org/vocab/unit/K + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + experiment_pressure: + - value: 6.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + description: Initial CO pressure + unit: https://qudt.org/vocab/unit/BAR +rdf_type: + id: VOC4CAT:0007001 + title: heterogeneous catalysis diff --git a/examples/output/CatalyticReaction-001.json b/examples/output/CatalyticReaction-001.json new file mode 100644 index 000000000..b664dfa0d --- /dev/null +++ b/examples/output/CatalyticReaction-001.json @@ -0,0 +1,73 @@ +{ + "id": "coremeta4cat:REAC_001_CO2_hydrogenation", + "had_input_entity": [ + { + "id": "coremeta4cat:FEED_001_CO2_H2", + "title": "CO2/H2 feed gas mixture", + "description": "H2/CO2 molar ratio 3:1, total flow 100 mL/min" + } + ], + "used_reactant": [ + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/280", + "title": "CO2 (99.998% purity, 20 vol% in H2)" + }, + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/783", + "title": "H2 (99.999% purity)" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REACT_001_FixedBed", + "title": "stainless steel fixed-bed plug-flow reactor", + "description": "10 mm inner diameter, 30 cm length, 0.5 g catalyst diluted with SiC" + } + ], + "product_identification_method": [ + { + "title": "online gas chromatography", + "description": "GC (Agilent 7890B) with TCD and FID detectors; columns: Molecular Sieve 5A and Poraplot Q; products: MeOH, CO, CH4, H2O quantified", + "id": "coremeta4cat:REAC_001_GC_method" + } + ], + "catalyst_quantity": [ + { + "value": 0.5, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "https://qudt.org/vocab/unit/GM" + } + ], + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "reactor_temperature_range": [ + { + "min_value": 200.0, + "max_value": 300.0, + "unit": "https://qudt.org/vocab/unit/DEG_C", + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature" + } + ], + "has_atmosphere": [ + { + "value": "H2/CO2 = 3:1 (molar), GHSV = 10000 mL/(g*h)" + } + ], + "experiment_pressure": [ + { + "value": 50.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR" + } + ], + "feed_composition_range": [ + { + "description": "H2/CO2 = 3:1, CO2 concentration 20 vol%" + } + ], + "@type": "CatalyticReaction" +} \ No newline at end of file diff --git a/examples/output/CatalyticReaction-001.ttl b/examples/output/CatalyticReaction-001.ttl new file mode 100644 index 000000000..7b9268c71 --- /dev/null +++ b/examples/output/CatalyticReaction-001.ttl @@ -0,0 +1,54 @@ +@prefix OBI: . +@prefix RO: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix coremeta4cat: . +@prefix dcterms: . +@prefix prov: . +@prefix qudt: . +@prefix xsd: . + +coremeta4cat:REAC_001_CO2_hydrogenation a coremeta4cat:CatalyticReaction ; + RO:0004009 , + ; + prov:used coremeta4cat:FEED_001_CO2_H2 ; + prov:wasAssociatedWith coremeta4cat:REACT_001_FixedBed ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:catalyst_quantity [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.5"^^xsd:float ] ; + coremeta4cat:feed_composition_range [ a qudt:Quantity ; + dcterms:description "H2/CO2 = 3:1, CO2 concentration 20 vol%" ] ; + coremeta4cat:product_identification_method coremeta4cat:REAC_001_GC_method ; + VOC4CAT:0000118 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "50.0"^^xsd:float ] ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "300.0"^^xsd:float ; + coremeta4cat:minValue "200.0"^^xsd:float ] ; + VOC4CAT:0007809 [ a coremeta4cat:Atmosphere ; + prov:value "H2/CO2 = 3:1 (molar), GHSV = 10000 mL/(g*h)" ] . + + a SIO:010411 ; + dcterms:title "CO2 (99.998% purity, 20 vol% in H2)" . + + a SIO:010411 ; + dcterms:title "H2 (99.999% purity)" . + +coremeta4cat:FEED_001_CO2_H2 a prov:Entity ; + dcterms:description "H2/CO2 molar ratio 3:1, total flow 100 mL/min" ; + dcterms:title "CO2/H2 feed gas mixture" . + +coremeta4cat:REACT_001_FixedBed a VOC4CAT:0007018 ; + dcterms:description "10 mm inner diameter, 30 cm length, 0.5 g catalyst diluted with SiC" ; + dcterms:title "stainless steel fixed-bed plug-flow reactor" . + +coremeta4cat:REAC_001_GC_method a OBI:0000272 ; + dcterms:description "GC (Agilent 7890B) with TCD and FID detectors; columns: Molecular Sieve 5A and Poraplot Q; products: MeOH, CO, CH4, H2O quantified" ; + dcterms:title "online gas chromatography" . + diff --git a/examples/output/CatalyticReaction-001.yaml b/examples/output/CatalyticReaction-001.yaml new file mode 100644 index 000000000..01230c98c --- /dev/null +++ b/examples/output/CatalyticReaction-001.yaml @@ -0,0 +1,40 @@ +id: coremeta4cat:REAC_001_CO2_hydrogenation +had_input_entity: +- id: coremeta4cat:FEED_001_CO2_H2 + title: CO2/H2 feed gas mixture + description: H2/CO2 molar ratio 3:1, total flow 100 mL/min +used_reactant: +- id: https://pubchem.ncbi.nlm.nih.gov/compound/280 + title: CO2 (99.998% purity, 20 vol% in H2) +- id: https://pubchem.ncbi.nlm.nih.gov/compound/783 + title: H2 (99.999% purity) +used_reactor: +- id: coremeta4cat:REACT_001_FixedBed + title: stainless steel fixed-bed plug-flow reactor + description: 10 mm inner diameter, 30 cm length, 0.5 g catalyst diluted with SiC +product_identification_method: +- title: online gas chromatography + description: 'GC (Agilent 7890B) with TCD and FID detectors; columns: Molecular + Sieve 5A and Poraplot Q; products: MeOH, CO, CH4, H2O quantified' + id: coremeta4cat:REAC_001_GC_method +catalyst_quantity: +- value: 0.5 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM +catalyst_type: +- heterogeneous_catalysis +catalyst_form: +- supported +reactor_temperature_range: +- min_value: 200.0 + max_value: 300.0 + unit: https://qudt.org/vocab/unit/DEG_C + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature +has_atmosphere: +- value: H2/CO2 = 3:1 (molar), GHSV = 10000 mL/(g*h) +experiment_pressure: +- value: 50.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR +feed_composition_range: +- description: H2/CO2 = 3:1, CO2 concentration 20 vol% diff --git a/examples/output/CatalyticReaction-002.json b/examples/output/CatalyticReaction-002.json new file mode 100644 index 000000000..0910b6c12 --- /dev/null +++ b/examples/output/CatalyticReaction-002.json @@ -0,0 +1,102 @@ +{ + "id": "coremeta4cat:REAC_002_DRM_NiCeO2", + "had_input_entity": [ + { + "id": "coremeta4cat:FEED_004_CH4_DRM", + "title": "methane feed (99.995%, Linde)", + "description": "CH4 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC" + }, + { + "id": "coremeta4cat:FEED_005_CO2_DRM", + "title": "CO2 feed (99.998%, Linde)", + "description": "CO2 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC" + }, + { + "id": "coremeta4cat:FEED_006_N2_standard", + "title": "N2 internal standard (99.999%, Linde)", + "description": "N2 flow: 10 mL/min (STP); used as internal standard for GC molar balance" + } + ], + "used_reactant": [ + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/297", + "title": "CH4 (99.995% purity, Linde)" + }, + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/280", + "title": "CO2 (99.998% purity, Linde)" + }, + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/947", + "title": "N2 balance (99.999% purity, internal standard for GC quantification)" + } + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_002_NiCeO2", + "title": "Ni/CeO2", + "description": "Ni0 after in situ reduction of NiO/CeO2" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REACT_003_FixedBed_DRM", + "title": "quartz fixed-bed plug-flow reactor (DRM)", + "description": "quartz tube reactor, 8 mm inner diameter, 30 cm length; catalyst bed: 200 mg NiO/CeO2 (250-500 um sieve fraction) diluted 1:2 (mass) with inert SiC chips (500 um); thermocouple inserted into catalyst bed centre; backpressure regulator at outlet (1 bar); reactor surrounded by ceramic-fibre furnace with PID temperature controller; mass flow controllers (Brooks SLA5850) for CH4, CO2, N2" + } + ], + "product_identification_method": [ + { + "title": "online dual-column gas chromatography (TCD)", + "description": "Shimadzu GC-2014 with TCD detector (Ar carrier gas); column 1: HayeSep D (2 m x 1/8 in) for CO2, CH4 separation; column 2: Molecular Sieve 5A (2 m x 1/8 in) for CO, H2, N2, CH4 separation; 10-port Valco valve for column switching; oven temperature: 50 deg C isothermal; TCD temperature: 250 deg C; injection: automated gas sampling valve, 1 mL loop; analysis cycle: 10 min; calibration: certified gas standard (Air Liquide CRYSTAL mixture: H2 5%, CO 5%, CH4 5%, CO2 10%, N2 balance); CH4 conversion, CO2 conversion, H2/CO ratio, and carbon balance calculated from N2-normalised molar flows", + "id": "coremeta4cat:REAC_002_GC_method" + } + ], + "catalyst_quantity": [ + { + "value": 0.2, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "https://qudt.org/vocab/unit/GM" + } + ], + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "reactor_temperature_range": [ + { + "min_value": 600.0, + "max_value": 800.0, + "unit": "https://qudt.org/vocab/unit/DEG_C", + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature" + } + ], + "has_atmosphere": [ + { + "value": "CH4/CO2/N2 = 45:45:10 vol%, total flow 100 mL/min (STP), GHSV = 30000 mL/(g*h)" + } + ], + "experiment_pressure": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/ATM" + } + ], + "feed_composition_range": [ + { + "description": "stoichiometric DRM: CH4/CO2 = 1:1 (molar)" + }, + { + "description": "CO2-rich condition: CH4/CO2 = 1:1.5 to suppress carbon deposition" + } + ], + "has_experiment_duration": { + "value": 20.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Time", + "unit": "https://qudt.org/vocab/unit/HR" + }, + "@type": "CatalyticReaction" +} \ No newline at end of file diff --git a/examples/output/CatalyticReaction-002.ttl b/examples/output/CatalyticReaction-002.ttl new file mode 100644 index 000000000..2c7777e05 --- /dev/null +++ b/examples/output/CatalyticReaction-002.ttl @@ -0,0 +1,80 @@ +@prefix OBI: . +@prefix RO: . +@prefix RXNO: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix coremeta4cat: . +@prefix dcterms: . +@prefix prov: . +@prefix qudt: . +@prefix xsd: . + +coremeta4cat:REAC_002_DRM_NiCeO2 a coremeta4cat:CatalyticReaction ; + RO:0004009 , + , + ; + RXNO:0000425 coremeta4cat:CAT_002_NiCeO2 ; + SIO:000008 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "20.0"^^xsd:float ] ; + prov:used coremeta4cat:FEED_004_CH4_DRM, + coremeta4cat:FEED_005_CO2_DRM, + coremeta4cat:FEED_006_N2_standard ; + prov:wasAssociatedWith coremeta4cat:REACT_003_FixedBed_DRM ; + coremeta4cat:catalyst_form VOC4CAT:0007034 ; + coremeta4cat:catalyst_quantity [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.2"^^xsd:float ] ; + coremeta4cat:feed_composition_range [ a qudt:Quantity ; + dcterms:description "stoichiometric DRM: CH4/CO2 = 1:1 (molar)" ], + [ a qudt:Quantity ; + dcterms:description "CO2-rich condition: CH4/CO2 = 1:1.5 to suppress carbon deposition" ] ; + coremeta4cat:product_identification_method coremeta4cat:REAC_002_GC_method ; + VOC4CAT:0000118 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "1.0"^^xsd:float ] ; + VOC4CAT:0007014 VOC4CAT:0007001 ; + VOC4CAT:0007032 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + coremeta4cat:maxValue "800.0"^^xsd:float ; + coremeta4cat:minValue "600.0"^^xsd:float ] ; + VOC4CAT:0007809 [ a coremeta4cat:Atmosphere ; + prov:value "CH4/CO2/N2 = 45:45:10 vol%, total flow 100 mL/min (STP), GHSV = 30000 mL/(g*h)" ] . + + a SIO:010411 ; + dcterms:title "CO2 (99.998% purity, Linde)" . + + a SIO:010411 ; + dcterms:title "CH4 (99.995% purity, Linde)" . + + a SIO:010411 ; + dcterms:title "N2 balance (99.999% purity, internal standard for GC quantification)" . + +coremeta4cat:CAT_002_NiCeO2 a SIO:010344 ; + dcterms:description "Ni0 after in situ reduction of NiO/CeO2" ; + dcterms:title "Ni/CeO2" . + +coremeta4cat:FEED_004_CH4_DRM a prov:Entity ; + dcterms:description "CH4 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC" ; + dcterms:title "methane feed (99.995%, Linde)" . + +coremeta4cat:FEED_005_CO2_DRM a prov:Entity ; + dcterms:description "CO2 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC" ; + dcterms:title "CO2 feed (99.998%, Linde)" . + +coremeta4cat:FEED_006_N2_standard a prov:Entity ; + dcterms:description "N2 flow: 10 mL/min (STP); used as internal standard for GC molar balance" ; + dcterms:title "N2 internal standard (99.999%, Linde)" . + +coremeta4cat:REACT_003_FixedBed_DRM a VOC4CAT:0007018 ; + dcterms:description "quartz tube reactor, 8 mm inner diameter, 30 cm length; catalyst bed: 200 mg NiO/CeO2 (250-500 um sieve fraction) diluted 1:2 (mass) with inert SiC chips (500 um); thermocouple inserted into catalyst bed centre; backpressure regulator at outlet (1 bar); reactor surrounded by ceramic-fibre furnace with PID temperature controller; mass flow controllers (Brooks SLA5850) for CH4, CO2, N2" ; + dcterms:title "quartz fixed-bed plug-flow reactor (DRM)" . + +coremeta4cat:REAC_002_GC_method a OBI:0000272 ; + dcterms:description "Shimadzu GC-2014 with TCD detector (Ar carrier gas); column 1: HayeSep D (2 m x 1/8 in) for CO2, CH4 separation; column 2: Molecular Sieve 5A (2 m x 1/8 in) for CO, H2, N2, CH4 separation; 10-port Valco valve for column switching; oven temperature: 50 deg C isothermal; TCD temperature: 250 deg C; injection: automated gas sampling valve, 1 mL loop; analysis cycle: 10 min; calibration: certified gas standard (Air Liquide CRYSTAL mixture: H2 5%, CO 5%, CH4 5%, CO2 10%, N2 balance); CH4 conversion, CO2 conversion, H2/CO ratio, and carbon balance calculated from N2-normalised molar flows" ; + dcterms:title "online dual-column gas chromatography (TCD)" . + diff --git a/examples/output/CatalyticReaction-002.yaml b/examples/output/CatalyticReaction-002.yaml new file mode 100644 index 000000000..c98d9d614 --- /dev/null +++ b/examples/output/CatalyticReaction-002.yaml @@ -0,0 +1,67 @@ +id: coremeta4cat:REAC_002_DRM_NiCeO2 +had_input_entity: +- id: coremeta4cat:FEED_004_CH4_DRM + title: methane feed (99.995%, Linde) + description: 'CH4 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC' +- id: coremeta4cat:FEED_005_CO2_DRM + title: CO2 feed (99.998%, Linde) + description: 'CO2 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC' +- id: coremeta4cat:FEED_006_N2_standard + title: N2 internal standard (99.999%, Linde) + description: 'N2 flow: 10 mL/min (STP); used as internal standard for GC molar balance' +used_reactant: +- id: https://pubchem.ncbi.nlm.nih.gov/compound/297 + title: CH4 (99.995% purity, Linde) +- id: https://pubchem.ncbi.nlm.nih.gov/compound/280 + title: CO2 (99.998% purity, Linde) +- id: https://pubchem.ncbi.nlm.nih.gov/compound/947 + title: N2 balance (99.999% purity, internal standard for GC quantification) +used_catalyst: +- id: coremeta4cat:CAT_002_NiCeO2 + title: Ni/CeO2 + description: Ni0 after in situ reduction of NiO/CeO2 +used_reactor: +- id: coremeta4cat:REACT_003_FixedBed_DRM + title: quartz fixed-bed plug-flow reactor (DRM) + description: 'quartz tube reactor, 8 mm inner diameter, 30 cm length; catalyst bed: + 200 mg NiO/CeO2 (250-500 um sieve fraction) diluted 1:2 (mass) with inert SiC + chips (500 um); thermocouple inserted into catalyst bed centre; backpressure regulator + at outlet (1 bar); reactor surrounded by ceramic-fibre furnace with PID temperature + controller; mass flow controllers (Brooks SLA5850) for CH4, CO2, N2' +product_identification_method: +- title: online dual-column gas chromatography (TCD) + description: 'Shimadzu GC-2014 with TCD detector (Ar carrier gas); column 1: HayeSep + D (2 m x 1/8 in) for CO2, CH4 separation; column 2: Molecular Sieve 5A (2 m x + 1/8 in) for CO, H2, N2, CH4 separation; 10-port Valco valve for column switching; + oven temperature: 50 deg C isothermal; TCD temperature: 250 deg C; injection: + automated gas sampling valve, 1 mL loop; analysis cycle: 10 min; calibration: + certified gas standard (Air Liquide CRYSTAL mixture: H2 5%, CO 5%, CH4 5%, CO2 + 10%, N2 balance); CH4 conversion, CO2 conversion, H2/CO ratio, and carbon balance + calculated from N2-normalised molar flows' + id: coremeta4cat:REAC_002_GC_method +catalyst_quantity: +- value: 0.2 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM +catalyst_type: +- heterogeneous_catalysis +catalyst_form: +- supported +reactor_temperature_range: +- min_value: 600.0 + max_value: 800.0 + unit: https://qudt.org/vocab/unit/DEG_C + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature +has_atmosphere: +- value: CH4/CO2/N2 = 45:45:10 vol%, total flow 100 mL/min (STP), GHSV = 30000 mL/(g*h) +experiment_pressure: +- value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/ATM +feed_composition_range: +- description: 'stoichiometric DRM: CH4/CO2 = 1:1 (molar)' +- description: 'CO2-rich condition: CH4/CO2 = 1:1.5 to suppress carbon deposition' +has_experiment_duration: + value: 20.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/HR diff --git a/examples/output/Characterization-001.json b/examples/output/Characterization-001.json new file mode 100644 index 000000000..8ec8c895c --- /dev/null +++ b/examples/output/Characterization-001.json @@ -0,0 +1,23 @@ +{ + "id": "coremeta4cat:CHAR_001_BET_CuZnO_Al2O3", + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_001_Micromeritics_ASAP2020", + "title": "Micromeritics ASAP 2020 surface area and porosimetry analyzer" + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_001_CuZnO_Al2O3", + "title": "Cu/ZnO/Al2O3 methanol synthesis catalyst", + "description": "63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor)" + } + ], + "realized_plan": { + "title": "BET surface area measurement", + "description": "N2 physisorption at 77 K, degassing at 300 deg C for 3 h under vacuum prior to measurement", + "id": "coremeta4cat:CHAR_001_BET_method" + }, + "activity_designator": "Characterization", + "@type": "Characterization" +} \ No newline at end of file diff --git a/examples/output/Characterization-001.ttl b/examples/output/Characterization-001.ttl new file mode 100644 index 000000000..7b1df2184 --- /dev/null +++ b/examples/output/Characterization-001.ttl @@ -0,0 +1,21 @@ +@prefix OBI: . +@prefix coremeta4cat: . +@prefix dcterms: . +@prefix prov: . + +coremeta4cat:CHAR_001_BET_CuZnO_Al2O3 a "Characterization" ; + prov:used coremeta4cat:CAT_001_CuZnO_Al2O3, + coremeta4cat:CHAR_001_BET_method ; + prov:wasAssociatedWith coremeta4cat:DEV_001_Micromeritics_ASAP2020 . + +coremeta4cat:CAT_001_CuZnO_Al2O3 a prov:Entity ; + dcterms:description "63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor)" ; + dcterms:title "Cu/ZnO/Al2O3 methanol synthesis catalyst" . + +coremeta4cat:CHAR_001_BET_method a OBI:0000272 ; + dcterms:description "N2 physisorption at 77 K, degassing at 300 deg C for 3 h under vacuum prior to measurement" ; + dcterms:title "BET surface area measurement" . + +coremeta4cat:DEV_001_Micromeritics_ASAP2020 a prov:Agent ; + dcterms:title "Micromeritics ASAP 2020 surface area and porosimetry analyzer" . + diff --git a/examples/output/Characterization-001.yaml b/examples/output/Characterization-001.yaml new file mode 100644 index 000000000..760c60d4b --- /dev/null +++ b/examples/output/Characterization-001.yaml @@ -0,0 +1,14 @@ +id: coremeta4cat:CHAR_001_BET_CuZnO_Al2O3 +carried_out_by: +- id: coremeta4cat:DEV_001_Micromeritics_ASAP2020 + title: Micromeritics ASAP 2020 surface area and porosimetry analyzer +evaluated_entity: +- id: coremeta4cat:CAT_001_CuZnO_Al2O3 + title: Cu/ZnO/Al2O3 methanol synthesis catalyst + description: 63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor) +realized_plan: + title: BET surface area measurement + description: N2 physisorption at 77 K, degassing at 300 deg C for 3 h under vacuum + prior to measurement + id: coremeta4cat:CHAR_001_BET_method +activity_designator: Characterization diff --git a/examples/output/Characterization-002.json b/examples/output/Characterization-002.json new file mode 100644 index 000000000..cda4b85a3 --- /dev/null +++ b/examples/output/Characterization-002.json @@ -0,0 +1,23 @@ +{ + "id": "coremeta4cat:CHAR_002_XRD_CuZnO_Al2O3", + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_002_Bruker_D8_Advance", + "title": "Bruker D8 Advance diffractometer with Cu K-alpha radiation (1.5406 Ang)" + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_001_CuZnO_Al2O3", + "title": "Cu/ZnO/Al2O3 methanol synthesis catalyst", + "description": "63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor)" + } + ], + "realized_plan": { + "title": "powder X-ray diffraction", + "description": "Cu K-alpha, 2theta range 5 to 80 deg, step size 0.02 deg, scan rate 1 deg/min, Rietveld refinement for phase quantification", + "id": "coremeta4cat:CHAR_002_XRD_method" + }, + "activity_designator": "Characterization", + "@type": "Characterization" +} \ No newline at end of file diff --git a/examples/output/Characterization-002.ttl b/examples/output/Characterization-002.ttl new file mode 100644 index 000000000..3dc02eec8 --- /dev/null +++ b/examples/output/Characterization-002.ttl @@ -0,0 +1,21 @@ +@prefix OBI: . +@prefix coremeta4cat: . +@prefix dcterms: . +@prefix prov: . + +coremeta4cat:CHAR_002_XRD_CuZnO_Al2O3 a "Characterization" ; + prov:used coremeta4cat:CAT_001_CuZnO_Al2O3, + coremeta4cat:CHAR_002_XRD_method ; + prov:wasAssociatedWith coremeta4cat:DEV_002_Bruker_D8_Advance . + +coremeta4cat:CAT_001_CuZnO_Al2O3 a prov:Entity ; + dcterms:description "63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor)" ; + dcterms:title "Cu/ZnO/Al2O3 methanol synthesis catalyst" . + +coremeta4cat:CHAR_002_XRD_method a OBI:0000272 ; + dcterms:description "Cu K-alpha, 2theta range 5 to 80 deg, step size 0.02 deg, scan rate 1 deg/min, Rietveld refinement for phase quantification" ; + dcterms:title "powder X-ray diffraction" . + +coremeta4cat:DEV_002_Bruker_D8_Advance a prov:Agent ; + dcterms:title "Bruker D8 Advance diffractometer with Cu K-alpha radiation (1.5406 Ang)" . + diff --git a/examples/output/Characterization-002.yaml b/examples/output/Characterization-002.yaml new file mode 100644 index 000000000..093376693 --- /dev/null +++ b/examples/output/Characterization-002.yaml @@ -0,0 +1,14 @@ +id: coremeta4cat:CHAR_002_XRD_CuZnO_Al2O3 +carried_out_by: +- id: coremeta4cat:DEV_002_Bruker_D8_Advance + title: Bruker D8 Advance diffractometer with Cu K-alpha radiation (1.5406 Ang) +evaluated_entity: +- id: coremeta4cat:CAT_001_CuZnO_Al2O3 + title: Cu/ZnO/Al2O3 methanol synthesis catalyst + description: 63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor) +realized_plan: + title: powder X-ray diffraction + description: Cu K-alpha, 2theta range 5 to 80 deg, step size 0.02 deg, scan rate + 1 deg/min, Rietveld refinement for phase quantification + id: coremeta4cat:CHAR_002_XRD_method +activity_designator: Characterization diff --git a/examples/output/Characterization-003.json b/examples/output/Characterization-003.json new file mode 100644 index 000000000..cac4acf97 --- /dev/null +++ b/examples/output/Characterization-003.json @@ -0,0 +1,44 @@ +{ + "id": "coremeta4cat:CHAR_003_XPS_NiO_CeO2", + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_003_Thermo_KAlpha_XPS", + "title": "Thermo Scientific K-Alpha+ XPS spectrometer" + }, + { + "id": "coremeta4cat:DEV_004_AlKalpha_source", + "title": "Al K-alpha monochromatic X-ray source (1486.6 eV, 72 W)" + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_002_NiO_CeO2", + "title": "NiO/CeO2 dry reforming catalyst (calcined)", + "description": "15 wt% NiO on CeO2 support, calcined at 500 deg C" + } + ], + "realized_plan": { + "title": "X-ray photoelectron spectroscopy (XPS)", + "description": "monochromatic Al K-alpha (1486.6 eV); base pressure 5e-9 mbar; survey scan: 0-1350 eV, 1.0 eV step, 50 ms dwell, 3 scans, pass energy 200 eV; high-resolution regions: Ni 2p3/2 (845-895 eV), Ce 3d (875-935 eV), O 1s (525-540 eV), C 1s (280-295 eV); step size 0.1 eV, 20 scans each, pass energy 50 eV; spot size 400 um; lens mode: large area XL; charge compensation: dual-beam flood gun (1 eV electrons + 10 eV Ar+); binding energy scale calibrated to C 1s adventitious carbon at 284.8 eV; Shirley background subtraction; peak fitting: Voigt profiles (CasaXPS v2.3.25); atomic concentrations from Scofield sensitivity factors corrected for transmission function", + "id": "coremeta4cat:CHAR_003_XPS_method" + }, + "activity_designator": "Characterization", + "sample_state": [ + "powder" + ], + "sample_description": [ + "NiO/CeO2 co-precipitated catalyst (SYNTH_002), calcined at 500 deg C, as-prepared (non-reduced), ca. 10 mg pressed into indium foil" + ], + "sample_preparation": [ + "lightly pressed into indium foil to obtain flat surface; mounted on sample stub with copper tape; no Ar+ sputtering performed" + ], + "has_sample_pretreatment": [ + { + "value": "outgassed in XPS load-lock chamber at < 1e-7 mbar for 12 h before transfer to analysis chamber (< 5e-9 mbar)" + } + ], + "detector_type": [ + "128-channel 2D delay-line detector (DLD)" + ], + "@type": "Characterization" +} \ No newline at end of file diff --git a/examples/output/Characterization-003.ttl b/examples/output/Characterization-003.ttl new file mode 100644 index 000000000..22972286a --- /dev/null +++ b/examples/output/Characterization-003.ttl @@ -0,0 +1,35 @@ +@prefix AFP: . +@prefix AFR: . +@prefix OBI: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix coremeta4cat: . +@prefix dcterms: . +@prefix prov: . + +coremeta4cat:CHAR_003_XPS_NiO_CeO2 a "Characterization" ; + AFP:0001159 "lightly pressed into indium foil to obtain flat surface; mounted on sample stub with copper tape; no Ar+ sputtering performed" ; + AFR:0000317 "128-channel 2D delay-line detector (DLD)" ; + SIO:000008 [ a VOC4CAT:0000122 ; + prov:value "outgassed in XPS load-lock chamber at < 1e-7 mbar for 12 h before transfer to analysis chamber (< 5e-9 mbar)" ] ; + prov:used coremeta4cat:CAT_002_NiO_CeO2, + coremeta4cat:CHAR_003_XPS_method ; + prov:wasAssociatedWith coremeta4cat:DEV_003_Thermo_KAlpha_XPS, + coremeta4cat:DEV_004_AlKalpha_source ; + coremeta4cat:sample_description "NiO/CeO2 co-precipitated catalyst (SYNTH_002), calcined at 500 deg C, as-prepared (non-reduced), ca. 10 mg pressed into indium foil" ; + coremeta4cat:sample_state "powder" . + +coremeta4cat:CAT_002_NiO_CeO2 a prov:Entity ; + dcterms:description "15 wt% NiO on CeO2 support, calcined at 500 deg C" ; + dcterms:title "NiO/CeO2 dry reforming catalyst (calcined)" . + +coremeta4cat:CHAR_003_XPS_method a OBI:0000272 ; + dcterms:description "monochromatic Al K-alpha (1486.6 eV); base pressure 5e-9 mbar; survey scan: 0-1350 eV, 1.0 eV step, 50 ms dwell, 3 scans, pass energy 200 eV; high-resolution regions: Ni 2p3/2 (845-895 eV), Ce 3d (875-935 eV), O 1s (525-540 eV), C 1s (280-295 eV); step size 0.1 eV, 20 scans each, pass energy 50 eV; spot size 400 um; lens mode: large area XL; charge compensation: dual-beam flood gun (1 eV electrons + 10 eV Ar+); binding energy scale calibrated to C 1s adventitious carbon at 284.8 eV; Shirley background subtraction; peak fitting: Voigt profiles (CasaXPS v2.3.25); atomic concentrations from Scofield sensitivity factors corrected for transmission function" ; + dcterms:title "X-ray photoelectron spectroscopy (XPS)" . + +coremeta4cat:DEV_003_Thermo_KAlpha_XPS a prov:Agent ; + dcterms:title "Thermo Scientific K-Alpha+ XPS spectrometer" . + +coremeta4cat:DEV_004_AlKalpha_source a prov:Agent ; + dcterms:title "Al K-alpha monochromatic X-ray source (1486.6 eV, 72 W)" . + diff --git a/examples/output/Characterization-003.yaml b/examples/output/Characterization-003.yaml new file mode 100644 index 000000000..35fc17186 --- /dev/null +++ b/examples/output/Characterization-003.yaml @@ -0,0 +1,36 @@ +id: coremeta4cat:CHAR_003_XPS_NiO_CeO2 +carried_out_by: +- id: coremeta4cat:DEV_003_Thermo_KAlpha_XPS + title: Thermo Scientific K-Alpha+ XPS spectrometer +- id: coremeta4cat:DEV_004_AlKalpha_source + title: Al K-alpha monochromatic X-ray source (1486.6 eV, 72 W) +evaluated_entity: +- id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined) + description: 15 wt% NiO on CeO2 support, calcined at 500 deg C +realized_plan: + title: X-ray photoelectron spectroscopy (XPS) + description: 'monochromatic Al K-alpha (1486.6 eV); base pressure 5e-9 mbar; survey + scan: 0-1350 eV, 1.0 eV step, 50 ms dwell, 3 scans, pass energy 200 eV; high-resolution + regions: Ni 2p3/2 (845-895 eV), Ce 3d (875-935 eV), O 1s (525-540 eV), C 1s (280-295 + eV); step size 0.1 eV, 20 scans each, pass energy 50 eV; spot size 400 um; lens + mode: large area XL; charge compensation: dual-beam flood gun (1 eV electrons + + 10 eV Ar+); binding energy scale calibrated to C 1s adventitious carbon at 284.8 + eV; Shirley background subtraction; peak fitting: Voigt profiles (CasaXPS v2.3.25); + atomic concentrations from Scofield sensitivity factors corrected for transmission + function' + id: coremeta4cat:CHAR_003_XPS_method +activity_designator: Characterization +sample_state: +- powder +sample_description: +- NiO/CeO2 co-precipitated catalyst (SYNTH_002), calcined at 500 deg C, as-prepared + (non-reduced), ca. 10 mg pressed into indium foil +sample_preparation: +- lightly pressed into indium foil to obtain flat surface; mounted on sample stub + with copper tape; no Ar+ sputtering performed +has_sample_pretreatment: +- value: outgassed in XPS load-lock chamber at < 1e-7 mbar for 12 h before transfer + to analysis chamber (< 5e-9 mbar) +detector_type: +- 128-channel 2D delay-line detector (DLD) diff --git a/examples/output/Characterization-004.json b/examples/output/Characterization-004.json new file mode 100644 index 000000000..05e931af3 --- /dev/null +++ b/examples/output/Characterization-004.json @@ -0,0 +1,34 @@ +{ + "id": "coremeta4cat:CHAR_004_TPR_NiO_CeO2", + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_005_Micromeritics_AutoChem", + "title": "Micromeritics AutoChem II 2920 chemisorption analyzer" + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_002_NiO_CeO2", + "title": "NiO/CeO2 dry reforming catalyst (calcined)", + "description": "15 wt% NiO on CeO2, calcined at 500 deg C / 4 h" + } + ], + "realized_plan": { + "title": "H2 temperature-programmed reduction (H2-TPR)", + "description": "reducing gas: 5 vol% H2/Ar, total flow 50 mL/min (calibrated Brooks MFC); temperature programme: 50 deg C to 900 deg C at 10 deg C/min; isothermal hold: 30 min at 900 deg C; H2O trap: molecular sieve 3A between reactor outlet and TCD to prevent TCD signal interference; baseline: Ar flow for 30 min at 50 deg C before switching to H2/Ar; H2 consumption quantified by integration of TCD signal, calibrated against CuO reference standard (99.9%, 10 mg, single reduction peak at 310 deg C); NiO reduction: expected peaks at 280-350 deg C (NiO weakly interacting with CeO2) and 400-600 deg C (NiO strongly interacting); CeO2 surface reduction: 600-900 deg C", + "id": "coremeta4cat:CHAR_004_TPR_method" + }, + "activity_designator": "Characterization", + "sample_description": [ + "NiO/CeO2 calcined at 500 deg C; 50 mg packed in quartz U-tube reactor (4 mm ID); quartz wool plugs above and below bed" + ], + "has_sample_pretreatment": [ + { + "value": "oxidative pretreatment: 10 vol% O2/Ar (50 mL/min) at 300 deg C for 30 min; cool to 50 deg C under Ar purge" + } + ], + "detector_type": [ + "thermal conductivity detector (TCD), Ar carrier gas reference channel" + ], + "@type": "Characterization" +} \ No newline at end of file diff --git a/examples/output/Characterization-004.ttl b/examples/output/Characterization-004.ttl new file mode 100644 index 000000000..49624b0ed --- /dev/null +++ b/examples/output/Characterization-004.ttl @@ -0,0 +1,28 @@ +@prefix AFR: . +@prefix OBI: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix coremeta4cat: . +@prefix dcterms: . +@prefix prov: . + +coremeta4cat:CHAR_004_TPR_NiO_CeO2 a "Characterization" ; + AFR:0000317 "thermal conductivity detector (TCD), Ar carrier gas reference channel" ; + SIO:000008 [ a VOC4CAT:0000122 ; + prov:value "oxidative pretreatment: 10 vol% O2/Ar (50 mL/min) at 300 deg C for 30 min; cool to 50 deg C under Ar purge" ] ; + prov:used coremeta4cat:CAT_002_NiO_CeO2, + coremeta4cat:CHAR_004_TPR_method ; + prov:wasAssociatedWith coremeta4cat:DEV_005_Micromeritics_AutoChem ; + coremeta4cat:sample_description "NiO/CeO2 calcined at 500 deg C; 50 mg packed in quartz U-tube reactor (4 mm ID); quartz wool plugs above and below bed" . + +coremeta4cat:CAT_002_NiO_CeO2 a prov:Entity ; + dcterms:description "15 wt% NiO on CeO2, calcined at 500 deg C / 4 h" ; + dcterms:title "NiO/CeO2 dry reforming catalyst (calcined)" . + +coremeta4cat:CHAR_004_TPR_method a OBI:0000272 ; + dcterms:description "reducing gas: 5 vol% H2/Ar, total flow 50 mL/min (calibrated Brooks MFC); temperature programme: 50 deg C to 900 deg C at 10 deg C/min; isothermal hold: 30 min at 900 deg C; H2O trap: molecular sieve 3A between reactor outlet and TCD to prevent TCD signal interference; baseline: Ar flow for 30 min at 50 deg C before switching to H2/Ar; H2 consumption quantified by integration of TCD signal, calibrated against CuO reference standard (99.9%, 10 mg, single reduction peak at 310 deg C); NiO reduction: expected peaks at 280-350 deg C (NiO weakly interacting with CeO2) and 400-600 deg C (NiO strongly interacting); CeO2 surface reduction: 600-900 deg C" ; + dcterms:title "H2 temperature-programmed reduction (H2-TPR)" . + +coremeta4cat:DEV_005_Micromeritics_AutoChem a prov:Agent ; + dcterms:title "Micromeritics AutoChem II 2920 chemisorption analyzer" . + diff --git a/examples/output/Characterization-004.yaml b/examples/output/Characterization-004.yaml new file mode 100644 index 000000000..a2357e920 --- /dev/null +++ b/examples/output/Characterization-004.yaml @@ -0,0 +1,29 @@ +id: coremeta4cat:CHAR_004_TPR_NiO_CeO2 +carried_out_by: +- id: coremeta4cat:DEV_005_Micromeritics_AutoChem + title: Micromeritics AutoChem II 2920 chemisorption analyzer +evaluated_entity: +- id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined) + description: 15 wt% NiO on CeO2, calcined at 500 deg C / 4 h +realized_plan: + title: H2 temperature-programmed reduction (H2-TPR) + description: 'reducing gas: 5 vol% H2/Ar, total flow 50 mL/min (calibrated Brooks + MFC); temperature programme: 50 deg C to 900 deg C at 10 deg C/min; isothermal + hold: 30 min at 900 deg C; H2O trap: molecular sieve 3A between reactor outlet + and TCD to prevent TCD signal interference; baseline: Ar flow for 30 min at 50 + deg C before switching to H2/Ar; H2 consumption quantified by integration of TCD + signal, calibrated against CuO reference standard (99.9%, 10 mg, single reduction + peak at 310 deg C); NiO reduction: expected peaks at 280-350 deg C (NiO weakly + interacting with CeO2) and 400-600 deg C (NiO strongly interacting); CeO2 surface + reduction: 600-900 deg C' + id: coremeta4cat:CHAR_004_TPR_method +activity_designator: Characterization +sample_description: +- NiO/CeO2 calcined at 500 deg C; 50 mg packed in quartz U-tube reactor (4 mm ID); + quartz wool plugs above and below bed +has_sample_pretreatment: +- value: 'oxidative pretreatment: 10 vol% O2/Ar (50 mL/min) at 300 deg C for 30 min; + cool to 50 deg C under Ar purge' +detector_type: +- thermal conductivity detector (TCD), Ar carrier gas reference channel diff --git a/examples/output/README.md b/examples/output/README.md new file mode 100644 index 000000000..66a5984d7 --- /dev/null +++ b/examples/output/README.md @@ -0,0 +1,2590 @@ +## CatalysisDataset-001 +### Input +```yaml +description: +- Dataset covering preparation of Cu/ZnO/Al2O3 methanol synthesis catalyst by incipient + wetness impregnation and catalytic performance in CO2 hydrogenation at 50 bar, 200-300 + deg C. +id: coremeta4cat:DS_001_MeOH_synthesis_CuZnO +is_about_entity: +- description: 63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor) + id: coremeta4cat:CAT_001_CuZnO_Al2O3 + title: Cu/ZnO/Al2O3 methanol synthesis catalyst +title: +- 'Methanol synthesis over Cu/ZnO/Al2O3: synthesis and catalytic performance dataset' +was_generated_by: +- activity_designator: Synthesis + catalyst_measured_properties: + - 'BET surface area: 185 m2/g, Pt particle size: 2.3 nm (TEM), Pt loading: 4.8 wt% + (ICP-AES)' + catalyst_support: + - gamma-Al2O3, Sasol Puralox, 200 m2/g + had_input_entity: + - id: coremeta4cat:PREC_001_H2PtCl6 + precursor_quantity: + - has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.0485 + title: chloroplatinic acid hexahydrate + has_sample_pretreatment: + - value: reduction in H2 at 400 deg C for 2 hours prior to catalytic testing + id: coremeta4cat:SYNTH_001_Pt_Al2O3 + nominal_composition: + - 5 wt% Pt/Al2O3 + realized_plan: + description: incipient_wetness, 25 deg C, 12 h + id: coremeta4cat:SYNTH_001_impregnation_method + title: incipient wetness impregnation + solvent: + - id: https://pubchem.ncbi.nlm.nih.gov/compound/962 + title: deionized water + storage_conditions: + - stored in desiccator under argon atmosphere at room temperature +- activity_designator: Characterization + carried_out_by: + - id: coremeta4cat:DEV_001_Micromeritics_ASAP2020 + title: Micromeritics ASAP 2020 surface area and porosimetry analyzer + evaluated_entity: + - description: 63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor) + id: coremeta4cat:CAT_001_CuZnO_Al2O3 + title: Cu/ZnO/Al2O3 methanol synthesis catalyst + id: coremeta4cat:CHAR_001_BET_CuZnO_Al2O3 + realized_plan: + description: N2 physisorption at 77 K, degassing at 300 deg C for 3 h under vacuum + prior to measurement + id: coremeta4cat:CHAR_001_BET_method + title: BET surface area measurement +- activity_designator: Characterization + carried_out_by: + - id: coremeta4cat:DEV_002_Bruker_D8_Advance + title: Bruker D8 Advance diffractometer with Cu K-alpha radiation (1.5406 Ang) + evaluated_entity: + - description: 63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor) + id: coremeta4cat:CAT_001_CuZnO_Al2O3 + title: Cu/ZnO/Al2O3 methanol synthesis catalyst + id: coremeta4cat:CHAR_002_XRD_CuZnO_Al2O3 + realized_plan: + description: Cu K-alpha, 2theta range 5 to 80 deg, step size 0.02 deg, scan rate + 1 deg/min, Rietveld refinement for phase quantification + id: coremeta4cat:CHAR_002_XRD_method + title: powder X-ray diffraction + +``` +## CatalysisDataset-002 +### Input +```yaml +description: +- 'Dataset covering the full lifecycle of a 15 wt% NiO/CeO2 dry reforming catalyst: + (1) co-precipitation synthesis with precipitation parameters and calcination protocol; + (2) XPS surface composition and oxidation state analysis; (3) H2-TPR reducibility + profiling; (4) catalytic performance in CH4+CO2 dry reforming at 600-800 deg C over + 20 h; (5) ReaxFF molecular dynamics of the Ni/CeO2(111) interface at 800 deg C to + rationalise metal-support interaction.' +id: coremeta4cat:DS_002_DRM_NiO_CeO2 +is_about_activity: +- catalyst_form: + - supported + catalyst_quantity: + - has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.2 + catalyst_type: + - heterogeneous_catalysis + experiment_pressure: + - has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/ATM + value: 1.0 + feed_composition_range: + - description: 'stoichiometric DRM: CH4/CO2 = 1:1 (molar)' + - description: 'CO2-rich condition: CH4/CO2 = 1:1.5 to suppress carbon deposition' + had_input_entity: + - description: 'CH4 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC' + id: coremeta4cat:FEED_004_CH4_DRM + title: methane feed (99.995%, Linde) + - description: 'CO2 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC' + id: coremeta4cat:FEED_005_CO2_DRM + title: CO2 feed (99.998%, Linde) + - description: 'N2 flow: 10 mL/min (STP); used as internal standard for GC molar + balance' + id: coremeta4cat:FEED_006_N2_standard + title: N2 internal standard (99.999%, Linde) + has_atmosphere: + - value: CH4/CO2/N2 = 45:45:10 vol%, total flow 100 mL/min (STP), GHSV = 30000 mL/(g*h) + has_experiment_duration: + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/HR + value: 20.0 + id: coremeta4cat:REAC_002_DRM_NiCeO2 + product_identification_method: + - description: 'Shimadzu GC-2014 with TCD detector (Ar carrier gas); column 1: HayeSep + D (2 m x 1/8 in) for CO2, CH4 separation; column 2: Molecular Sieve 5A (2 m + x 1/8 in) for CO, H2, N2, CH4 separation; 10-port Valco valve for column switching; + oven temperature: 50 deg C isothermal; TCD temperature: 250 deg C; injection: + automated gas sampling valve, 1 mL loop; analysis cycle: 10 min; calibration: + certified gas standard (Air Liquide CRYSTAL mixture: H2 5%, CO 5%, CH4 5%, CO2 + 10%, N2 balance); CH4 conversion, CO2 conversion, H2/CO ratio, and carbon balance + calculated from N2-normalised molar flows' + id: coremeta4cat:REAC_002_GC_method + title: online dual-column gas chromatography (TCD) + reactor_temperature_range: + - has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 800 + min_value: 600 + unit: https://qudt.org/vocab/unit/DEG_C + title: + - dry methane reforming catalytic activity test (600-800 deg C, 20 h) + used_catalyst: + - description: Ni0 after in situ reduction of NiO/CeO2 + id: coremeta4cat:CAT_002_NiCeO2 + title: Ni/CeO2 + used_reactant: + - id: https://pubchem.ncbi.nlm.nih.gov/compound/297 + title: CH4 (99.995% purity, Linde) + - id: https://pubchem.ncbi.nlm.nih.gov/compound/280 + title: CO2 (99.998% purity, Linde) + - id: https://pubchem.ncbi.nlm.nih.gov/compound/947 + title: N2 balance (99.999% purity, internal standard for GC quantification) + used_reactor: + - description: 'quartz tube reactor, 8 mm inner diameter, 30 cm length; catalyst + bed: 200 mg NiO/CeO2 (250-500 um sieve fraction) diluted 1:2 (mass) with inert + SiC chips (500 um); thermocouple inserted into catalyst bed centre; backpressure + regulator at outlet (1 bar); reactor surrounded by ceramic-fibre furnace with + PID temperature controller; mass flow controllers (Brooks SLA5850) for CH4, + CO2, N2' + id: coremeta4cat:REACT_003_FixedBed_DRM + title: quartz fixed-bed plug-flow reactor (DRM) +is_about_entity: +- description: 15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 + deg C / 4 h, active phase Ni0 formed by in situ reduction + id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst +- description: 13-atom cuboctahedral Ni cluster on 6-layer CeO2(111) p(4x4) periodic + slab; ReaxFF MD model representing Ni/CeO2 metal-support interface + id: coremeta4cat:SLAB_002_CeO2_111_Ni13 + title: Ni13/CeO2(111) computational model +title: +- 'NiO/CeO2 dry methane reforming catalyst: co-precipitation synthesis, multi-technique + characterization, catalytic performance, and computational interface study' +was_generated_by: +- activity_designator: Synthesis + catalyst_measured_properties: + - 'BET surface area: 42 m2/g' + - 'NiO crystallite size: 8.4 nm (Scherrer, XRD)' + - 'Ni loading: 14.7 wt% (ICP-AES)' + - 'reducibility onset: 280 deg C, completion at 600 deg C (H2-TPR)' + had_input_entity: + - id: coremeta4cat:PREC_004_Ni_NO3_6H2O + precursor_quantity: + - has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 8.72 + title: nickel(II) nitrate hexahydrate (Sigma-Aldrich, purity 99%) + - id: coremeta4cat:PREC_005_Ce_NO3_6H2O + precursor_quantity: + - has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 13.03 + title: cerium(III) nitrate hexahydrate (Sigma-Aldrich, purity 99.5%) + - id: coremeta4cat:PREC_006_Na2CO3 + precursor_quantity: + - has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 5.3 + title: sodium carbonate precipitating agent (anhydrous, Sigma-Aldrich, purity + 99.5%) + had_output_entity: + - description: 15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 + deg C / 4 h, sieved to 250-500 um + id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined precursor) + has_sample_pretreatment: + - value: 'in situ reduction: 5 vol% H2/N2 at 700 deg C for 1 h (10 deg C/min ramp) + before DRM tests' + id: coremeta4cat:SYNTH_002_NiO_CeO2 + nominal_composition: + - 15 wt% NiO/CeO2 + realized_plan: + description: 'aqueous solutions of Ni(NO3)2 (0.5 M) and Ce(NO3)3 (0.5 M) mixed + in stoichiometric ratio; precipitant: 1 M Na2CO3 solution added dropwise at + 2 mL/min; target pH 8.5 maintained by feedback addition; mixing: 600 rpm mechanical + stirring at 60 deg C for 2 h; aging: 12 h at 60 deg C without stirring; filtration: + vacuum filtration through Whatman grade 4 filter paper; washing: 5 successive + deionized water washes until conductivity < 5 uS/cm (Na+ removal); drying: 120 + deg C for 12 h in static air oven; calcination: 5 deg C/min ramp to 500 deg + C, isothermal hold for 4 h in static air, natural cooling' + id: coremeta4cat:SYNTH_002_coprecipitation_method + title: co-precipitation + solvent: + - id: https://pubchem.ncbi.nlm.nih.gov/compound/962 + title: deionized water (18.2 MOhm cm, MilliQ) + storage_conditions: + - sealed glass vial in desiccator, ambient temperature, protected from moisture +- activity_designator: Characterization + carried_out_by: + - id: coremeta4cat:DEV_003_Thermo_KAlpha_XPS + title: Thermo Scientific K-Alpha+ XPS spectrometer + - id: coremeta4cat:DEV_004_AlKalpha_source + title: Al K-alpha monochromatic X-ray source (1486.6 eV, 72 W) + detector_type: + - 128-channel 2D delay-line detector (DLD) + evaluated_entity: + - description: 15 wt% NiO on CeO2 support, calcined at 500 deg C + id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined) + has_sample_pretreatment: + - value: outgassed in XPS load-lock chamber at < 1e-7 mbar for 12 h before transfer + to analysis chamber (< 5e-9 mbar) + id: coremeta4cat:CHAR_003_XPS_NiO_CeO2 + realized_plan: + description: 'monochromatic Al K-alpha (1486.6 eV); base pressure 5e-9 mbar; survey + scan: 0-1350 eV, 1.0 eV step, 50 ms dwell, 3 scans, pass energy 200 eV; high-resolution + regions: Ni 2p3/2 (845-895 eV), Ce 3d (875-935 eV), O 1s (525-540 eV), C 1s + (280-295 eV); step size 0.1 eV, 20 scans each, pass energy 50 eV; spot size + 400 um; lens mode: large area XL; charge compensation: dual-beam flood gun (1 + eV electrons + 10 eV Ar+); binding energy scale calibrated to C 1s adventitious + carbon at 284.8 eV; Shirley background subtraction; peak fitting: Voigt profiles + (CasaXPS v2.3.25); atomic concentrations from Scofield sensitivity factors corrected + for transmission function' + id: coremeta4cat:CHAR_003_XPS_method + title: X-ray photoelectron spectroscopy (XPS) + sample_description: + - NiO/CeO2 co-precipitated catalyst (SYNTH_002), calcined at 500 deg C, as-prepared + (non-reduced), ca. 10 mg pressed into indium foil + sample_preparation: + - lightly pressed into indium foil to obtain flat surface; mounted on sample stub + with copper tape; no Ar+ sputtering performed + sample_state: + - powder +- activity_designator: Characterization + carried_out_by: + - id: coremeta4cat:DEV_005_Micromeritics_AutoChem + title: Micromeritics AutoChem II 2920 chemisorption analyzer + detector_type: + - thermal conductivity detector (TCD), Ar carrier gas reference channel + evaluated_entity: + - description: 15 wt% NiO on CeO2, calcined at 500 deg C / 4 h + id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined) + has_sample_pretreatment: + - value: 'oxidative pretreatment: 10 vol% O2/Ar (50 mL/min) at 300 deg C for 30 + min; cool to 50 deg C under Ar purge' + id: coremeta4cat:CHAR_004_TPR_NiO_CeO2 + realized_plan: + description: 'reducing gas: 5 vol% H2/Ar, total flow 50 mL/min (calibrated Brooks + MFC); temperature programme: 50 deg C to 900 deg C at 10 deg C/min; isothermal + hold: 30 min at 900 deg C; H2O trap: molecular sieve 3A between reactor outlet + and TCD to prevent TCD signal interference; baseline: Ar flow for 30 min at + 50 deg C before switching to H2/Ar; H2 consumption quantified by integration + of TCD signal, calibrated against CuO reference standard (99.9%, 10 mg, single + reduction peak at 310 deg C); NiO reduction: expected peaks at 280-350 deg C + (NiO weakly interacting with CeO2) and 400-600 deg C (NiO strongly interacting); + CeO2 surface reduction: 600-900 deg C' + id: coremeta4cat:CHAR_004_TPR_method + title: H2 temperature-programmed reduction (H2-TPR) + sample_description: + - NiO/CeO2 calcined at 500 deg C; 50 mg packed in quartz U-tube reactor (4 mm ID); + quartz wool plugs above and below bed +- activity_designator: Simulation + calculated_property: + - description: CeO2(111) cleavage surface energy (clean slab without Ni cluster, + computed from relaxed DFT-D3 reference at 0 K, used as force field validation + benchmark) + value: 1.52 J/m2 + - description: time-averaged Ni-CeO2 adhesion energy per Ni atom (13-atom cluster) + relative to bulk Ni cohesive energy and clean CeO2(111) slab; computed from + 800 ps production trajectory + value: -1.83 eV/atom + - description: first-shell Ni-O coordination distance at Ni cluster / CeO2 interface + (peak of Ni-O radial distribution function, production trajectory average) + value: 3.8 Ang + - description: fraction of Ni atoms in direct contact with CeO2 surface (Ni-O bond + order > 0.3) averaged over production trajectory; measures cluster wetting / + spreading + value: '0.42' + evaluated_entity: + - description: 6-layer CeO2(111) p(4x4) slab (256 CeO2 formula units, 768 atoms + total); bottom 3 layers fixed during MD; 13-atom cuboctahedral Ni cluster adsorbed + on three-fold hollow O site; 20 Ang vacuum layer; 3D periodic boundary conditions + id: coremeta4cat:SLAB_002_CeO2_111_Ni13 + title: CeO2(111) surface slab with supported 13-atom Ni cluster + id: coremeta4cat:SIM_002_MD_Ni_CeO2_111 + realized_plan: + description: 'force field: ReaxFF C/H/Ni/O parametrisation (van Duin et al. 2012, + DOI: 10.1021/jp210484t); ensemble: NVT with Nose-Hoover thermostat (tau = 100 + fs) at 800 deg C (1073 K); integration timestep: 0.5 fs; total simulation time: + 1 ns (2,000,000 steps); equilibration phase: 200 ps (400,000 steps) discarded; + production phase: 800 ps (1,600,000 steps) used for analysis; sampling interval: + every 1000 steps (0.5 ps); bond order cutoff: C-O 0.3, Ni-O 0.3 (fix reax/c/bonds); + radial distribution functions computed with OVITO using 0.05 Ang bin width; + common-neighbour analysis (CNA) to track Ni cluster crystallographic ordering' + id: coremeta4cat:SIM_002_MD_method + title: ReaxFF molecular dynamics (NVT, 800 deg C) + software_package: + - LAMMPS (29 Sep 2021 stable release, OpenMP build) + - OVITO 3.7.11 (structure analysis, RDF, CNA, cluster tracking) + +``` +## CatalysisDataset-2d6m-exeb +### Input +```yaml +creator: +- name: + - Schmider, Daniel +- name: + - Maier, Lubow +- name: + - Deutschmann, Olaf +dataset_distribution: +- access_URL: + - id: https://hdl.handle.net/21.11165/4cat/2d6m-exeb + title: Repository landing page + description: + - Repository landing page providing access to the per-experiment CSV/JSON data files. + licence: + id: https://creativecommons.org/licenses/by/4.0/ + title: CC BY 4.0 +description: +- 'Steady-state methanation kinetics screening dataset covering 16 valid experimental + runs (Exp2,3,4,7,8,9,11,12,13,14,15,16,17,18,19,20 -- Exp1, Exp5, Exp6, Exp10 excluded + by the data providers, see ReadMe.txt) over 16 distinct supported Ni catalysts (Al2O3, + SiO2, ZrO2, TiO2, MgAl2O4 supports; 5-40.8 wt% Ni) in isothermal cylindrical fixed-bed + reactors. Three reaction types were studied depending on feed gas composition: CO + methanation (4 runs), CO2 methanation (8 runs), and mixed CO/CO2 co-methanation + (4 runs). Conversion was determined from outlet gas composition analysis. Related + publication: DOI 10.1021/acs.iecr.1c00389.' +id: hdl:21.11165/4cat/2d6m-exeb +is_about_activity: +- catalyst_form: + - supported + catalyst_type: + - heterogeneous_catalysis + description: + - 'Catalytic CO methanation (CO + 3H2 -> CH4 + H2O) screened over 4 supported Ni + catalysts (Al2O3, SiO2, ZrO2 supports; 10-20 wt% Ni) in cylindrical isothermal + fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO conversion measured + as a function of superficial velocity and temperature. Source runs: Exp2, Exp3, + Exp4, Exp12 (Ni/Al2O3 x2, Ni/SiO2, Ni/ZrO2). Total pressure ~100-101.3 kPa in + all four runs.' + experiment_pressure: + - description: ~100-101.3 kPa in all 4 runs + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/KiloPA + value: 100.0 + id: coremeta4cat:REAC_2d6m-exeb_CO_methanation + other_identifier: + - description: Related publication DOI + notation: doi:10.1021/acs.iecr.1c00389 + product_identification_method: + - description: CO conversion (dimensionless, 0-1) calculated from inlet and outlet + CO concentrations. Specific analytical instrument not stated in dataset files; + gas chromatography is the standard method for this reaction. + id: coremeta4cat:REAC_2d6m-exeb_CO_product_id + title: CO conversion from outlet gas composition + rdf_type: + id: VOC4CAT:0007010 + title: CO methanation + reaction_name: + - CO methanation + reactor_temperature_range: + - description: Overall temperature range explored across all 4 CO methanation runs + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 874.6 + min_value: 423.0 + unit: https://qudt.org/vocab/unit/K + title: + - CO methanation catalyst screening (4 Ni catalysts) + used_catalyst: + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp2_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 20.0 + - description: 'Particle diameter (Exp2_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 630.0 + - description: 'BET specific surface area (Exp2_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 14.0 + - description: 'Catalyst bed mass (Exp2_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.5 + id: coremeta4cat:CAT_2d6m-exeb_Exp2 + title: 20 wt% Ni/Al2O3 (Exp2) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp3_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 20.0 + - description: 'Particle diameter (Exp3_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 375.0 + - description: 'BET specific surface area (Exp3_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 3.56 + - description: 'Catalyst bed mass (Exp3_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.2 + id: coremeta4cat:CAT_2d6m-exeb_Exp3 + title: 20 wt% Ni/Al2O3 (Exp3) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp4_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 10.0 + - description: 'Particle diameter (Exp4_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 265.0 + - description: 'BET specific surface area (Exp4_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 2.81 + - description: 'Catalyst bed mass (Exp4_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.05 + id: coremeta4cat:CAT_2d6m-exeb_Exp4 + title: 10 wt% Ni/SiO2 (Exp4) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp12_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 10.0 + - description: 'Particle diameter (Exp12_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 265.0 + - description: 'BET specific surface area (Exp12_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 3.06 + - description: 'Catalyst bed mass (Exp12_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.05 + id: coremeta4cat:CAT_2d6m-exeb_Exp12 + title: 10 wt% Ni/ZrO2 (Exp12) + used_reactant: + - has_concentration: + - description: Feed CO mole fraction ranges 1-25% across the 4 runs (Exp2, Exp3, + Exp4, Exp12 inlet.mole_fractions.CO) + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.0 + id: coremeta4cat:REAC_2d6m-exeb_CO + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + title: carbon monoxide + - has_concentration: + - description: Feed H2 mole fraction ranges 50-75% across the 4 runs + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 50.0 + id: coremeta4cat:REAC_2d6m-exeb_H2 + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + title: hydrogen + used_reactor: + - description: Cylindrical fixed-bed reactors, radius 3-10 mm across the 4 runs, + isothermal operation. + id: coremeta4cat:REAC_2d6m-exeb_CO_reactor + title: isothermal cylindrical fixed-bed reactors +- catalyst_form: + - supported + catalyst_type: + - heterogeneous_catalysis + description: + - 'Catalytic CO2 methanation (CO2 + 4H2 -> CH4 + 2H2O) screened over 8 supported + Ni catalysts (Al2O3, SiO2, ZrO2, MgAl2O4 supports; 10-40.8 wt% Ni) in cylindrical + isothermal fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO2 conversion + measured as a function of superficial velocity and temperature. Source runs: Exp7, + Exp8, Exp9, Exp13, Exp14, Exp15, Exp16, Exp17 (Ni/Al2O3 x4, Ni/MgAl2O4 x2, Ni/ZrO2, + Ni/SiO2). Total pressure ~100-101.3 kPa in all runs except Exp9 (800 kPa, an outlier + within this series).' + experiment_pressure: + - description: ~100-101.3 kPa in 7 of the 8 runs; Exp9 used 800 kPa (see used_catalyst + description) + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/KiloPA + value: 100.0 + id: coremeta4cat:REAC_2d6m-exeb_CO2_methanation + other_identifier: + - description: Related publication DOI + notation: doi:10.1021/acs.iecr.1c00389 + product_identification_method: + - description: CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet + CO2 concentrations. Specific analytical instrument not stated in dataset files; + gas chromatography is the standard method for this reaction. + id: coremeta4cat:REAC_2d6m-exeb_CO2_product_id + title: CO2 conversion from outlet gas composition + rdf_type: + id: VOC4CAT:0007011 + title: CO2 methanation + reaction_name: + - CO2 methanation + reactor_temperature_range: + - description: Overall temperature range explored across all 8 CO2 methanation runs + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 1114.4 + min_value: 405.1 + unit: https://qudt.org/vocab/unit/K + title: + - CO2 methanation catalyst screening (8 Ni catalysts) + used_catalyst: + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp7_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 10.0 + - description: 'Particle diameter (Exp7_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 335.0 + - description: 'BET specific surface area (Exp7_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 4.55 + - description: 'Catalyst bed mass (Exp7_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 1.2 + id: coremeta4cat:CAT_2d6m-exeb_Exp7 + title: 10 wt% Ni/MgAl2O4 (Exp7) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp8_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 20.0 + - description: 'Particle diameter (Exp8_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 375.0 + - description: 'BET specific surface area (Exp8_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 3.56 + - description: 'Catalyst bed mass (Exp8_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.2 + id: coremeta4cat:CAT_2d6m-exeb_Exp8 + title: 20 wt% Ni/Al2O3 (Exp8) + - description: High Ni-loading Al2O3-supported catalyst; this run also used an elevated + feed pressure of 800 kPa, an outlier relative to the other runs in this series + (~100-101.3 kPa). + has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp9_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 40.8 + - description: 'Particle diameter (Exp9_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 175.0 + - description: 'BET specific surface area (Exp9_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 8.28 + - description: 'Catalyst bed mass (Exp9_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.025 + id: coremeta4cat:CAT_2d6m-exeb_Exp9 + title: 40.8 wt% Ni/Al2O3 (Exp9) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp13_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 10.0 + - description: 'Particle diameter (Exp13_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 265.0 + - description: 'BET specific surface area (Exp13_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 3.06 + - description: 'Catalyst bed mass (Exp13_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.05 + id: coremeta4cat:CAT_2d6m-exeb_Exp13 + title: 10 wt% Ni/ZrO2 (Exp13) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp14_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 10.0 + - description: 'Particle diameter (Exp14_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 265.0 + - description: 'BET specific surface area (Exp14_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 2.81 + - description: 'Catalyst bed mass (Exp14_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.05 + id: coremeta4cat:CAT_2d6m-exeb_Exp14 + title: 10 wt% Ni/SiO2 (Exp14) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp15_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 20.0 + - description: 'Particle diameter (Exp15_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 750.0 + - description: 'Catalyst bed mass (Exp15_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 1.76 + id: coremeta4cat:CAT_2d6m-exeb_Exp15 + title: 20 wt% Ni/Al2O3 (Exp15) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp16_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 15.0 + - description: 'Particle diameter (Exp16_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 630.0 + - description: 'BET specific surface area (Exp16_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 8.72 + - description: 'Catalyst bed mass (Exp16_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.3 + id: coremeta4cat:CAT_2d6m-exeb_Exp16 + title: 15 wt% Ni/Al2O3 (Exp16) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp17_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 10.0 + - description: 'Particle diameter (Exp17_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 335.0 + - description: 'BET specific surface area (Exp17_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 3.84 + - description: 'Catalyst bed mass (Exp17_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 1.2 + id: coremeta4cat:CAT_2d6m-exeb_Exp17 + title: 10 wt% Ni/MgAl2O4 (Exp17) + used_reactant: + - has_concentration: + - description: Feed CO2 mole fraction ranges 1-22.2% across the 8 runs (inlet.mole_fractions.CO2) + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.0 + id: coremeta4cat:REAC_2d6m-exeb_CO2 + rdf_type: + id: CHEBI:16526 + title: carbon dioxide + title: carbon dioxide + - has_concentration: + - description: Feed H2 mole fraction ranges 5.1-77.8% across the 8 runs + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 5.1 + id: coremeta4cat:REAC_2d6m-exeb_H2_CO2series + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + title: hydrogen + used_reactor: + - description: Cylindrical fixed-bed reactors, radius 3-10 mm across the 8 runs, + isothermal operation. + id: coremeta4cat:REAC_2d6m-exeb_CO2_reactor + title: isothermal cylindrical fixed-bed reactors +- catalyst_form: + - supported + catalyst_type: + - heterogeneous_catalysis + description: + - 'Catalytic co-methanation of a mixed CO/CO2 feed (CO + 3H2 -> CH4 + H2O; CO2 + + 4H2 -> CH4 + 2H2O) screened over 4 supported Ni catalysts (ZrO2, SiO2, TiO2, Al2O3 + supports; 5 wt% Ni in all 4) in cylindrical isothermal fixed-bed reactors (radius + 3.77-6.5 mm across runs). Steady-state CO and CO2 conversion measured as a function + of superficial velocity and temperature. Source runs: Exp11, Exp18, Exp19, Exp20. + Total pressure ~100 kPa in all four runs.' + experiment_pressure: + - description: ~100 kPa in all 4 runs + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/KiloPA + value: 100.0 + id: coremeta4cat:REAC_2d6m-exeb_mixed_methanation + other_identifier: + - description: Related publication DOI + notation: doi:10.1021/acs.iecr.1c00389 + product_identification_method: + - description: CO and CO2 conversion (dimensionless, 0-1) calculated from inlet + and outlet gas concentrations. Specific analytical instrument not stated in + dataset files; gas chromatography is the standard method for this reaction. + id: coremeta4cat:REAC_2d6m-exeb_mixed_product_id + title: CO and CO2 conversion from outlet gas composition + rdf_type: + id: VOC4CAT:0007010 + title: CO methanation + reaction_name: + - CO/CO2 co-methanation + reactor_temperature_range: + - description: Overall temperature range explored across all 4 mixed CO/CO2 methanation + runs + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 672.2 + min_value: 428.3 + unit: https://qudt.org/vocab/unit/K + title: + - Mixed CO+CO2 methanation catalyst screening (4 Ni catalysts) + used_catalyst: + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp11_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 5.0 + - description: 'Particle diameter (Exp11_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 220.0 + - description: 'BET specific surface area (Exp11_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 1.826 + - description: 'Catalyst bed mass (Exp11_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.15 + id: coremeta4cat:CAT_2d6m-exeb_Exp11 + title: 5 wt% Ni/ZrO2 (Exp11) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp18_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 5.0 + - description: 'Particle diameter (Exp18_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 3000.0 + - description: 'BET specific surface area (Exp18_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 1.1 + - description: 'Catalyst bed mass (Exp18_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.18 + id: coremeta4cat:CAT_2d6m-exeb_Exp18 + title: 5 wt% Ni/SiO2 (Exp18) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp19_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 5.0 + - description: 'Particle diameter (Exp19_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 630.0 + - description: 'BET specific surface area (Exp19_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 14.0 + - description: 'Catalyst bed mass (Exp19_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.15 + id: coremeta4cat:CAT_2d6m-exeb_Exp19 + title: 5 wt% Ni/TiO2 (Exp19) + - has_physical_state: SOLID + has_quantitative_attribute: + - description: 'Ni loading (Exp20_metadata.json: catalyst.metal_loading)' + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 5.0 + - description: 'Particle diameter (Exp20_metadata.json: catalyst.particles_mean_diameter)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: https://qudt.org/vocab/unit/MicroM + value: 220.0 + - description: 'BET specific surface area (Exp20_metadata.json: catalyst.specific_surface_area)' + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 0.897 + - description: 'Catalyst bed mass (Exp20_metadata.json: catalyst.mass)' + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.15 + id: coremeta4cat:CAT_2d6m-exeb_Exp20 + title: 5 wt% Ni/Al2O3 (Exp20) + used_reactant: + - has_concentration: + - description: Feed CO mole fraction; 0.6% in 3 of 4 runs, 6% in Exp18 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 0.6 + id: coremeta4cat:REAC_2d6m-exeb_CO_mixed + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + title: carbon monoxide + - has_concentration: + - description: Feed CO2 mole fraction ranges 6-17% across the 4 runs + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 6.0 + id: coremeta4cat:REAC_2d6m-exeb_CO2_mixed + rdf_type: + id: CHEBI:16526 + title: carbon dioxide + title: carbon dioxide + - has_concentration: + - description: Feed H2 mole fraction ranges 57-88% across the 4 runs + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 57.0 + id: coremeta4cat:REAC_2d6m-exeb_H2_mixed + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + title: hydrogen + used_reactor: + - description: Cylindrical fixed-bed reactors, radius 3.77-6.5 mm across the 4 runs, + isothermal operation. + id: coremeta4cat:REAC_2d6m-exeb_mixed_reactor + title: isothermal cylindrical fixed-bed reactors +is_about_entity: +- description: Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni + loading 5-40.8 wt%. See used_catalyst under is_about_activity above for per-sample + detail (particle size, BET surface area, catalyst mass). + id: coremeta4cat:CAT_2d6m-exeb_all + title: 16 supported Ni catalyst samples (this screening series) +keyword: +- Chemistry +- Catalysis +- Heterogeneous catalysis +- CO methanation +- CO2 methanation +- Nickel catalyst +- Fixed-bed reactor +other_identifier: +- notation: https://hdl.handle.net/21.11165/4cat/2d6m-exeb +- description: Related publication DOI + notation: doi:10.1021/acs.iecr.1c00389 +publisher: + name: + - NFDI4Cat Central Data Repository +rdf_type: + id: VOC4CAT:0007001 + title: heterogeneous catalysis +title: +- 'Dataset for Publication: Reaction Kinetics of CO and CO2 Methanation over Nickel' +was_generated_by: +- activity_designator: Characterization + carried_out_by: + - description: Instrument model not specified in the source dataset files. + id: coremeta4cat:DEV_2d6m-exeb_GC + title: gas chromatograph + description: + - 'Steady-state outlet gas composition analysis used to determine CO/CO2 conversion + for all 16 catalyst screening runs (CO methanation: Exp2, 3, 4, 12; CO2 methanation: + Exp7, 8, 9, 13, 14, 15, 16, 17; mixed CO/CO2 methanation: Exp11, 18, 19, 20). + Dataset files do not name a specific instrument model; gas chromatography is the + standard analytical method for this reaction class and is assumed here.' + evaluated_entity: + - description: 'Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, + Ni loading 5-40.8 wt%, screened for CO methanation, CO2 methanation, and mixed + CO/CO2 methanation (see the corresponding CatalyticReaction entries for per-catalyst + detail: used_catalyst in coremeta4cat:REAC_2d6m-exeb_CO_methanation, coremeta4cat:REAC_2d6m-exeb_CO2_methanation, + coremeta4cat:REAC_2d6m-exeb_mixed_methanation).' + id: coremeta4cat:CAT_2d6m-exeb_all + title: 16 supported Ni catalyst samples (this screening series) + id: coremeta4cat:CHAR_2d6m-exeb_outlet_gas_analysis + other_identifier: + - description: Related publication DOI + notation: doi:10.1021/acs.iecr.1c00389 + rdf_type: + id: VOC4CAT:0000130 + title: gas chromatography + realized_plan: + description: Analytical protocol for determining reactant/product mole fractions + from the reactor outlet stream. Method parameters not specified in the source + dataset files. + id: coremeta4cat:CHAR_2d6m-exeb_GC_method + title: Outlet gas GC method + title: + - Outlet gas composition analysis (all 16 runs) + +``` +## CatalysisDataset-32x1-99x6 +### Input +```yaml +creator: +- name: + - Rang, Fabian +- name: + - Hanf, Schirin +- name: + - Holtermann, Birger +- name: + - Eggeler, Yolita +- name: + - Barth, Simon +- name: + - Grunwaldt, Jan-Dierk +dataset_distribution: +- access_URL: + - id: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + title: Repository landing page + description: + - Repository landing page providing access to the characterization and catalytic + testing data files. + licence: + id: https://creativecommons.org/licenses/by/4.0/ + title: CC BY 4.0 +description: +- Catalyst characterization (BET, ICP-AES, PXRD, DRIFT, IR) and catalytic testing + data for a series of Pd/P catalysts (nominal 2 wt% Pd, 0-5 wt% P) on Al2O3 and SiO2 + supports, investigating how phosphorus modification of the support tunes the Pd-catalyzed + selective hydrogenation of cinnamyl alcohol (CAL) and citral. Catalytic performance + was screened via Central Composite Design (Al2O3/CAL, 27 runs) and full-factorial + designs (SiO2/CAL, Al2O3/citral, SiO2/citral; 9 runs each) varying temperature (30-70 + C), pressure (1-9 bar), phosphorus loading, and reaction time. TEM is mentioned + in the original repository description but no TEM data files are included in the + deposited dataset. +id: hdl:21.11165/4cat/32x1-99x6 +is_about_activity: +- catalyst_form: + - supported + catalyst_type: + - heterogeneous_catalysis + description: + - Selective hydrogenation of cinnamyl alcohol (CAL) over 6 Pd/P/Al2O3 catalysts + (P loading 0-5 wt%, ~2 wt% Pd) in a Central Composite Design (27 runs) exploring + temperature, pressure, phosphorus loading, and time. An initial fixed-condition + screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL + yield of 32/30% (Pd/Al2O3) and 45/42% (Pd/3P/Al2O3). Conversion ranged 6-96%, + yield 6-90% across the 27-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_CCD_CAL'). + experiment_pressure: + - description: Minimum pressure in the design space + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 1.0 + - description: Maximum pressure in the design space + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 9.0 + id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3 + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + product_identification_method: + - description: Substrate conversion and product yield (%) reported with standard + deviations in catalytic_data.xlsx. Specific analytical instrument not stated + in the source dataset files; GC is the standard method for this reaction class. + id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_product_id + title: Conversion/yield quantification + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + reaction_name: + - selective hydrogenation of cinnamyl alcohol + reactor_temperature_range: + - description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 343.15 + min_value: 303.15 + unit: https://qudt.org/vocab/unit/K + title: + - Selective hydrogenation of cinnamyl alcohol over Pd-P/Al2O3 catalysts + used_catalyst: + - description: Pd on Al2O3 support, unmodified (P-free) reference catalyst + has_physical_state: SOLID + has_quantitative_attribute: + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 119.0 + id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + - description: Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.8 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 0.8 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 118.0 + id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 (nominal 1 wt% P) + - description: Pd on Al2O3 support, nominal 2 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 2.0 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 2.0 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 116.0 + id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 (nominal 2 wt% P) + - description: Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.8 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 2.5 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 105.0 + id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 (nominal 3 wt% P) + - description: Pd on Al2O3 support, nominal 4 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 2.0 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 3.7 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 112.0 + id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 (nominal 4 wt% P) + - description: Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.9 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 4.6 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 108.0 + id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 (nominal 5 wt% P) + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate + rdf_type: + id: CHEBI:15554 + title: cinnamyl alcohol + title: cinnamyl alcohol + - id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2 + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + title: hydrogen + used_reactor: + - description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred + from the 1-9 bar working pressure range and hot-filtration leaching test noted + in catalytic_data.xlsx. Specific reactor model not stated in the source dataset + files. + id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_reactor + title: batch pressurized reactor +- catalyst_form: + - supported + catalyst_type: + - heterogeneous_catalysis + description: + - Selective hydrogenation of cinnamyl alcohol (CAL) over 4 Pd/P/SiO2 catalysts (P + loading 0-5 wt%, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, + pressure, phosphorus loading, and time. An initial fixed-condition screening (50C/5bar/30min, + hot-filtration leaching test) gave CAL conversion/HCAL yield of 23/22% (Pd/SiO2) + and 78/40% (Pd/3P/SiO2). Conversion ranged 12-100%, yield 9-56% across the 9-run + design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_CAL'). + experiment_pressure: + - description: Minimum pressure in the design space + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 1.0 + - description: Maximum pressure in the design space + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 9.0 + id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2 + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + product_identification_method: + - description: Substrate conversion and product yield (%) reported with standard + deviations in catalytic_data.xlsx. Specific analytical instrument not stated + in the source dataset files; GC is the standard method for this reaction class. + id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_product_id + title: Conversion/yield quantification + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + reaction_name: + - selective hydrogenation of cinnamyl alcohol + reactor_temperature_range: + - description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 343.15 + min_value: 303.15 + unit: https://qudt.org/vocab/unit/K + title: + - Selective hydrogenation of cinnamyl alcohol over Pd-P/SiO2 catalysts + used_catalyst: + - description: Pd on SiO2 support, unmodified (P-free) reference catalyst + has_physical_state: SOLID + has_quantitative_attribute: + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 126.0 + id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + - description: Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 2.0 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.1 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 118.0 + id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 (nominal 1 wt% P) + - description: Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.8 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 2.6 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 98.0 + id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 (nominal 3 wt% P) + - description: Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 2.0 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 4.8 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 72.0 + id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 (nominal 5 wt% P) + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate + rdf_type: + id: CHEBI:15554 + title: cinnamyl alcohol + title: cinnamyl alcohol + - id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2 + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + title: hydrogen + used_reactor: + - description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred + from the 1-9 bar working pressure range and hot-filtration leaching test noted + in catalytic_data.xlsx. Specific reactor model not stated in the source dataset + files. + id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor + title: batch pressurized reactor +- catalyst_form: + - supported + catalyst_type: + - heterogeneous_catalysis + description: + - Selective hydrogenation of citral over 3 Pd/P/Al2O3 catalysts (1, 3, 5 wt% nominal + P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, + pressure, phosphorus loading, and time. Conversion ranged 15-85%, yield 15-65% + across the 9-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_FF_Citral'). + experiment_pressure: + - description: Minimum pressure in the design space + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 1.0 + - description: Maximum pressure in the design space + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 9.0 + id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3 + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + product_identification_method: + - description: Substrate conversion and product yield (%) reported with standard + deviations in catalytic_data.xlsx. Specific analytical instrument not stated + in the source dataset files; GC is the standard method for this reaction class. + id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id + title: Conversion/yield quantification + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + reaction_name: + - selective hydrogenation of citral + reactor_temperature_range: + - description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 343.15 + min_value: 303.15 + unit: https://qudt.org/vocab/unit/K + title: + - Selective hydrogenation of citral over Pd-P/Al2O3 catalysts + used_catalyst: + - description: Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.8 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 0.8 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 118.0 + id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 (nominal 1 wt% P) + - description: Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.8 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 2.5 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 105.0 + id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 (nominal 3 wt% P) + - description: Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.9 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 4.6 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 108.0 + id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 (nominal 5 wt% P) + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate + rdf_type: + id: CHEBI:29085 + title: citral + title: citral + - id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2 + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + title: hydrogen + used_reactor: + - description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred + from the 1-9 bar working pressure range and hot-filtration leaching test noted + in catalytic_data.xlsx. Specific reactor model not stated in the source dataset + files. + id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor + title: batch pressurized reactor +- catalyst_form: + - supported + catalyst_type: + - heterogeneous_catalysis + description: + - Selective hydrogenation of citral over 3 Pd/P/SiO2 catalysts (1, 3, 5 wt% nominal + P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, + pressure, phosphorus loading, and time. Conversion ranged 11-100%, yield 11-84% + across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_Citral'). + experiment_pressure: + - description: Minimum pressure in the design space + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 1.0 + - description: Maximum pressure in the design space + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 9.0 + id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2 + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + product_identification_method: + - description: Substrate conversion and product yield (%) reported with standard + deviations in catalytic_data.xlsx. Specific analytical instrument not stated + in the source dataset files; GC is the standard method for this reaction class. + id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id + title: Conversion/yield quantification + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + reaction_name: + - selective hydrogenation of citral + reactor_temperature_range: + - description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 343.15 + min_value: 303.15 + unit: https://qudt.org/vocab/unit/K + title: + - Selective hydrogenation of citral over Pd-P/SiO2 catalysts + used_catalyst: + - description: Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 2.0 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.1 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 118.0 + id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 (nominal 1 wt% P) + - description: Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 1.8 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 2.6 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 98.0 + id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 (nominal 3 wt% P) + - description: Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - description: ICP-AES measured Pd loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 2.0 + - description: ICP-AES measured P loading (icp_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 4.8 + - description: BET specific surface area (bet_results.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: https://qudt.org/vocab/unit/M2-PER-GM + value: 72.0 + id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 (nominal 5 wt% P) + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate + rdf_type: + id: CHEBI:29085 + title: citral + title: citral + - id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2 + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + title: hydrogen + used_reactor: + - description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred + from the 1-9 bar working pressure range and hot-filtration leaching test noted + in catalytic_data.xlsx. Specific reactor model not stated in the source dataset + files. + id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor + title: batch pressurized reactor +is_about_entity: +- description: Pd catalysts (nominal 2 wt% Pd) with 0-5 wt% nominal phosphorus loading + on Al2O3 (6 samples) and SiO2 (4 samples) supports. See used_catalyst under is_about_activity + and evaluated_entity under was_generated_by above for per-sample detail (ICP-AES + loading, BET surface area). + id: coremeta4cat:CAT_32x1-99x6_all + title: 10 Pd/P catalyst samples (Al2O3 and SiO2 supports) +keyword: +- Chemistry +- Engineering +- Catalysis +- Heterogeneous catalysis +- Palladium catalyst +- Phosphorus modification +- Selective hydrogenation +- Cinnamyl alcohol +- Citral +other_identifier: +- notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 +- description: Methodology reference cited for the DRIFT pseudo-absorbance conversion + (not this dataset's own publication) + notation: doi:10.1021/ac0702802 +publisher: + name: + - NFDI4Cat Central Data Repository +rdf_type: + id: VOC4CAT:0007001 + title: heterogeneous catalysis +release_date: '2026-03-11' +title: +- "Support Engineering with Phosphorus: Tuning the Palladium-Catalyzed Selective Hydrogenation\ + \ of \xCE\xB1,\xCE\xB2-Unsaturated Aldehydes" +was_generated_by: +- activity_designator: Characterization + carried_out_by: + - description: Instrument model not specified in the source dataset files. + id: coremeta4cat:DEV_32x1-99x6_BET + title: BET surface area analyser + description: + - Brunauer-Emmett-Teller specific surface area determination for all 10 Pd/P-Al2O3 + and Pd/P-SiO2 catalysts (0-5 wt% nominal P loading). Surface area ranged 72-126 + m2/g, generally decreasing with increasing P loading (bet_results.txt). + evaluated_entity: + - description: Pd on Al2O3, P-free reference + id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + - description: Pd on Al2O3, nominal 1 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + - description: Pd on Al2O3, nominal 2 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 + - description: Pd on Al2O3, nominal 3 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + - description: Pd on Al2O3, nominal 4 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 + - description: Pd on Al2O3, nominal 5 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + - description: Pd on SiO2, P-free reference + id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + - description: Pd on SiO2, nominal 1 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + - description: Pd on SiO2, nominal 3 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + - description: Pd on SiO2, nominal 5 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + id: coremeta4cat:CHAR_32x1-99x6_BET + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + rdf_type: + id: ENM:0000064 + title: BET analysis + realized_plan: + description: Standard N2 physisorption at liquid-nitrogen temperature (-196C), + Brunauer-Emmett-Teller analysis. Adsorbate gas and measurement temperature not + explicitly stated in bet_results.txt; assumed standard BET convention. + id: coremeta4cat:CHAR_32x1-99x6_BET_method + title: N2 physisorption BET method + title: + - BET surface area analysis (10 catalysts) +- activity_designator: Characterization + carried_out_by: + - description: Instrument model not specified in the source dataset files. + id: coremeta4cat:DEV_32x1-99x6_DRIFT + title: FTIR spectrometer with DRIFT accessory + description: + - Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed at + room temperature, for 4 catalysts (Pd/Al2O3, Pd/3P/Al2O3, Pd/SiO2, Pd/3P/SiO2). + Spectra converted to pseudo-absorbance (log(1/reflectance)) per Anal. Chem. 2007, + 79, 10, 3912-3918 (DOI 10.1021/ac0702802) and baseline-corrected (info_drifts.txt); + OriginPro 2023 used for analysis/plotting. + evaluated_entity: + - description: Pd on Al2O3, P-free reference + id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + - description: Pd on Al2O3, nominal 3 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + - description: Pd on SiO2, P-free reference + id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + - description: Pd on SiO2, nominal 3 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + id: coremeta4cat:CHAR_32x1-99x6_DRIFT + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + rdf_type: + id: CHMO:0000645 + title: diffuse reflectance infrared Fourier transform spectroscopy + realized_plan: + description: CO adsorption at room temperature; pseudo-absorbance = log(1/reflectance). + id: coremeta4cat:CHAR_32x1-99x6_DRIFT_method + title: CO-adsorption DRIFT method + title: + - DRIFT CO-adsorption spectroscopy (4 catalysts) +- activity_designator: Characterization + carried_out_by: + - description: Instrument model not specified in the source dataset files. + id: coremeta4cat:DEV_32x1-99x6_ICPAES + title: ICP-AES spectrometer + description: + - Inductively coupled plasma atomic emission spectroscopy for bulk Pd and P content + of the 8 P-modified catalysts (measured Pd 1.8-2.0 wt%, P 0.8-4.8 wt%, deviating + somewhat from nominal loadings; icp_results.txt). P-free reference catalysts (Pd/Al2O3, + Pd/SiO2) were not analysed by ICP-AES. + evaluated_entity: + - description: Pd on Al2O3, nominal 1 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + - description: Pd on Al2O3, nominal 2 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 + - description: Pd on Al2O3, nominal 3 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + - description: Pd on Al2O3, nominal 4 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 + - description: Pd on Al2O3, nominal 5 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + - description: Pd on SiO2, nominal 1 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + - description: Pd on SiO2, nominal 3 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + - description: Pd on SiO2, nominal 5 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + id: coremeta4cat:CHAR_32x1-99x6_ICPAES + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + rdf_type: + id: CHMO:0000267 + title: inductively coupled plasma atomic emission spectroscopy + realized_plan: + description: 'Elements analyzed: Pd, P. Results reported in wt% (icp_results.txt).' + id: coremeta4cat:CHAR_32x1-99x6_ICPAES_method + title: ICP-AES elemental analysis method + title: + - ICP-AES elemental composition analysis (8 catalysts) +- activity_designator: Characterization + carried_out_by: + - description: Instrument model not specified in the source dataset files. + id: coremeta4cat:DEV_32x1-99x6_IR + title: FTIR spectrometer + description: + - Infrared spectroscopy of the 6 P-modified catalysts (1, 3, 5 wt% nominal P on + Al2O3 and SiO2). Wavenumber range ~400-3599 cm-1, 3319 data points per file, pseudo-absorbance + convention consistent with the DRIFT data. + evaluated_entity: + - description: Pd on Al2O3, nominal 1 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + - description: Pd on Al2O3, nominal 3 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + - description: Pd on Al2O3, nominal 5 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + - description: Pd on SiO2, nominal 1 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + - description: Pd on SiO2, nominal 3 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + - description: Pd on SiO2, nominal 5 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + id: coremeta4cat:CHAR_32x1-99x6_IR + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + rdf_type: + id: CHMO:0000630 + title: infrared spectroscopy + realized_plan: + description: Wavenumber range ~400-3599 cm-1; pseudo-absorbance units. + id: coremeta4cat:CHAR_32x1-99x6_IR_method + title: Infrared spectroscopy method + title: + - Infrared spectroscopy (6 catalysts) +- activity_designator: Characterization + carried_out_by: + - description: Instrument model not specified in the source dataset files. + id: coremeta4cat:DEV_32x1-99x6_PXRD + title: X-ray diffractometer + description: + - Powder X-ray diffraction for phase identification of all 10 Pd/P-Al2O3 and Pd/P-SiO2 + catalysts, plus a P/SiO2 support-only reference sample without Pd (file PXRD_1PSiO2.xy). + Two-theta range ~2-92 degrees, step size 0.015 degrees (most files); two files + (nominal 5 wt% P samples) cover a shorter range ~2-63.5 degrees. + evaluated_entity: + - description: Pd on Al2O3, P-free reference + id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + - description: Pd on Al2O3, nominal 1 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + - description: Pd on Al2O3, nominal 2 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 + - description: Pd on Al2O3, nominal 3 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + - description: Pd on Al2O3, nominal 4 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 + - description: Pd on Al2O3, nominal 5 wt% P + id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + - description: Pd on SiO2, P-free reference + id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + - description: Pd on SiO2, nominal 1 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + - description: Pd on SiO2, nominal 3 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + - description: Pd on SiO2, nominal 5 wt% P + id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + id: coremeta4cat:CHAR_32x1-99x6_PXRD + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + rdf_type: + id: CHMO:0000158 + title: powder X-ray diffraction + realized_plan: + description: Two-theta scan, ~2-92 degrees, step size 0.015 degrees. One file + (PXRD_1PSiO2.xy) is a Pd-free P/SiO2 support reference; one file (PXRD_Pd5Al2O3.xy) + is missing the 'P' in its name but is interpreted as the nominal 5 wt% P/Al2O3 + sample based on the file series context (matches ICP sample FR507). + id: coremeta4cat:CHAR_32x1-99x6_PXRD_method + title: Powder XRD measurement method + title: + - Powder XRD phase analysis (10 catalysts) + +``` +## CatalysisDataset-arp5-s69r +### Input +```yaml +creator: +- name: + - Neyyathala, Arjun +- name: + - Jung, Felix +- name: + - Barth, Simon +- name: + - Feldmann, Claus +- name: + - Grunwaldt, Jan-Dierk +- name: + - Jevtovik, Ivana +- name: + - Schunk, Stephan A. +- name: + - Dolcet, Paolo +- name: + - Gross, Silvia +- name: + - Hanf, Schirin +dataset_distribution: +- access_URL: + - id: https://hdl.handle.net/21.11165/4cat/arp5-s69r + title: Repository landing page + description: + - Repository landing page providing access to the characterization and catalytic + testing data files. + licence: + id: https://creativecommons.org/licenses/by/4.0/ + title: CC BY 4.0 +description: +- 'Catalyst characterization (PXRD, DRIFT, CO chemisorption, XPS, STEM) and catalytic + testing data for Pd3P/SiO2 (a phosphorus-modified palladium phosphide catalyst, + internal code ARNE01) compared against an unmodified Pd/SiO2 reference (ARNE02), + for Pd-catalyzed carbonylation reactions of aryl iodides. 31 batch reactor runs + span three reaction types: alkoxycarbonylation (27 runs; mainly iodobenzene + ethanol + -> ethyl benzoate, exploring reaction time, base, temperature, and substrate/nucleophile + scope), phenoxycarbonylation (1 run, phenol nucleophile), and aminocarbonylation + (3 runs, aniline nucleophile, 100-140 C). PXRD additionally covers two further Pd3P/SiO2 + loading variants (1 wt% and 10 wt% Pd), and STEM additionally covers a recycled/spent + Pd3P/SiO2 sample recovered after catalytic testing; STEM method details are documented + but no STEM image/data files are included in the deposited dataset.' +id: hdl:21.11165/4cat/arp5-s69r +is_about_activity: +- catalyst_form: + - supported + catalyst_type: + - heterogeneous_catalysis + description: + - Pd-catalyzed aminocarbonylation of iodobenzene with aniline as the nucleophile + (in toluene, triethylamine base) to form benzanilide, over Pd3P/SiO2. 3 runs at + 100, 120, and 140 C (5 h, CO 10 bar); yield/conversion increased with temperature + from 10% to 78%. + experiment_pressure: + - description: Initial CO pressure, constant across the 3 runs + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 10.0 + id: coremeta4cat:REAC_arp5-s69r_Aminocarbonylation + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + product_identification_method: + - description: Gas chromatography-mass spectrometry with n-decane internal standard. + id: coremeta4cat:REAC_arp5-s69r_Amino_product_id + title: GC-MS product quantification + rdf_type: + id: VOC4CAT:0000247 + title: carbonylation + reaction_name: + - Pd-catalyzed aminocarbonylation of iodobenzene + reactor_temperature_range: + - description: 100-140 C across the 3 runs + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 413.15 + min_value: 373.15 + unit: https://qudt.org/vocab/unit/K + title: + - Aminocarbonylation of iodobenzene over Pd3P/SiO2 (3 runs) + used_catalyst: + - description: Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% + Pd, 0.5 mol% metal loading. + has_physical_state: SOLID + has_quantitative_attribute: + - description: Pd loading (Overview Reaction Description-2.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 5.0 + - description: Catalyst mass used per batch test + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.01 + id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, internal code ARNE01) + used_reactant: + - id: coremeta4cat:REAC_arp5-s69r_CO + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + title: carbon monoxide + - id: coremeta4cat:REAC_arp5-s69r_Amino_iodobenzene + title: iodobenzene + - id: coremeta4cat:REAC_arp5-s69r_Amino_aniline + title: aniline + used_reactor: + - description: Batch autoclave, cylindrical stainless steel reaction chamber (25 + mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating. + id: coremeta4cat:REAC_arp5-s69r_reactor + title: Parr 5500 series compact reactor +- catalyst_form: + - supported + catalyst_type: + - heterogeneous_catalysis + description: + - Pd-catalyzed alkoxycarbonylation (CO insertion + alcohol trapping) of aryl iodides + to form aryl esters, mainly iodobenzene + ethanol -> ethyl benzoate. 24 runs used + Pd3P/SiO2 (ARNE01), exploring reaction time (5 min - 3 h, series A), base screening + (triethylamine, sodium acetate, potassium hydroxide, potassium carbonate, or no + base, series B), temperature-time kinetics grid (60-80 C x 0.5-1 h, series k), + and substrate/nucleophile scope (methanol, isopropanol, and aryl iodide substrates + bromoiodobenzene/iodotoluene/iodoanisole, series S1-S5). 3 further runs (series + C) repeated the time-course on Pd/SiO2 (ARNE02, P-free reference) for comparison. + Conversion/yield ranged 7-100% across all 27 runs. Batch reactor, CO 6 bar, ethanol + solvent (except S1 methanol, S2 isopropanol). + experiment_pressure: + - description: Initial CO pressure, constant across all 27 runs + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 6.0 + id: coremeta4cat:REAC_arp5-s69r_Carbonylation + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + product_identification_method: + - description: Gas chromatography-mass spectrometry with n-decane internal standard; + conversion/yield/selectivity computed from GC-MS peak areas. + id: coremeta4cat:REAC_arp5-s69r_Carbonylation_product_id + title: GC-MS product quantification + rdf_type: + id: VOC4CAT:0000247 + title: carbonylation + reaction_name: + - Pd-catalyzed alkoxycarbonylation of aryl iodides + reactor_temperature_range: + - description: 60-100 C across the 27 runs + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 373.15 + min_value: 333.15 + unit: https://qudt.org/vocab/unit/K + title: + - Alkoxycarbonylation of aryl iodides over Pd3P/SiO2 and Pd/SiO2 (27 runs) + used_catalyst: + - description: Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% + Pd, 0.5 mol% metal loading. + has_physical_state: SOLID + has_quantitative_attribute: + - description: Pd loading (Overview Reaction Description-2.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 5.0 + - description: Catalyst mass used per batch test + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.01 + id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, internal code ARNE01) + - description: Unmodified (phosphorus-free) palladium nanoparticles supported on + silica, 5 wt% Pd, 0.5 mol% metal loading -- reference catalyst for comparison + against the Pd3P phosphide. + has_physical_state: SOLID + has_quantitative_attribute: + - description: Pd loading (Overview Reaction Description-2.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 5.0 + - description: Catalyst mass used per batch test + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.01 + id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, internal code ARNE02) + used_reactant: + - id: coremeta4cat:REAC_arp5-s69r_CO + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + title: carbon monoxide + - description: Iodobenzene in most runs; bromoiodobenzene (S3), iodotoluene (S4), + and iodoanisole (S5) in the substrate-scope runs. + id: coremeta4cat:REAC_arp5-s69r_Carbonylation_substrate + title: aryl iodide substrate + - description: Ethanol in most runs (also the reaction solvent); methanol (S1) and + isopropanol (S2) in the nucleophile-scope runs. + id: coremeta4cat:REAC_arp5-s69r_Carbonylation_alcohol + title: alcohol nucleophile + - description: Triethylamine in most runs; sodium acetate, potassium hydroxide, + potassium carbonate, or no base in the base-screening runs (series B). + id: coremeta4cat:REAC_arp5-s69r_Carbonylation_base + title: base + used_reactor: + - description: Batch autoclave, cylindrical stainless steel reaction chamber (25 + mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating. + id: coremeta4cat:REAC_arp5-s69r_reactor + title: Parr 5500 series compact reactor +- catalyst_form: + - supported + catalyst_type: + - heterogeneous_catalysis + description: + - 'Pd-catalyzed phenoxycarbonylation of iodobenzene with phenol as the nucleophile + (in toluene, triethylamine base) to form phenyl benzoate, over Pd3P/SiO2. Single + run: 100 C, 7 h, CO 6 bar, yield/conversion 30%.' + experiment_pressure: + - description: Initial CO pressure + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 6.0 + id: coremeta4cat:REAC_arp5-s69r_Phenoxycarbonylation + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + product_identification_method: + - description: Gas chromatography-mass spectrometry with n-decane internal standard. + id: coremeta4cat:REAC_arp5-s69r_Phenoxy_product_id + title: GC-MS product quantification + rdf_type: + id: VOC4CAT:0000247 + title: carbonylation + reaction_name: + - Pd-catalyzed phenoxycarbonylation of iodobenzene + reactor_temperature_range: + - description: 100 C, single run + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 373.15 + min_value: 373.15 + unit: https://qudt.org/vocab/unit/K + title: + - Phenoxycarbonylation of iodobenzene over Pd3P/SiO2 (1 run) + used_catalyst: + - description: Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% + Pd, 0.5 mol% metal loading. + has_physical_state: SOLID + has_quantitative_attribute: + - description: Pd loading (Overview Reaction Description-2.txt) + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: https://qudt.org/vocab/unit/PERCENT + value: 5.0 + - description: Catalyst mass used per batch test + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.01 + id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, internal code ARNE01) + used_reactant: + - id: coremeta4cat:REAC_arp5-s69r_CO + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + title: carbon monoxide + - id: coremeta4cat:REAC_arp5-s69r_Phenoxy_iodobenzene + title: iodobenzene + - id: coremeta4cat:REAC_arp5-s69r_Phenoxy_phenol + title: phenol + used_reactor: + - description: Batch autoclave, cylindrical stainless steel reaction chamber (25 + mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating. + id: coremeta4cat:REAC_arp5-s69r_reactor + title: Parr 5500 series compact reactor +is_about_entity: +- description: Palladium phosphide (Pd3P) and unmodified palladium catalysts supported + on silica (5 wt% Pd, plus 1 and 10 wt% Pd3P loading variants characterized by + PXRD only, and a recycled/spent Pd3P/SiO2 sample characterized by STEM only). + See used_catalyst under is_about_activity and evaluated_entity under was_generated_by + above for per-sample detail. + id: coremeta4cat:CAT_arp5-s69r_all + title: Pd3P/SiO2 and Pd/SiO2 catalyst samples +keyword: +- Chemistry +- Catalysis +- Heterogeneous catalysis +- Palladium catalyst +- Palladium phosphide +- Carbonylation +- Active-site engineering +other_identifier: +- notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r +publisher: + name: + - NFDI4Cat Central Data Repository +rdf_type: + id: VOC4CAT:0007001 + title: heterogeneous catalysis +title: +- Carbonylation catalysis of aryl halides through active-site engineering +was_generated_by: +- activity_designator: Characterization + carried_out_by: + - description: Instrument model not specified in the source dataset files. + id: coremeta4cat:DEV_arp5-s69r_COChemisorption + title: Pulse chemisorption analyser + description: + - Pulse CO chemisorption at room temperature (25 C) for Pd3P/SiO2 and Pd/SiO2 (2 + replicate runs each), used to determine active surface Pd site density / dispersion + by comparing CO uptake between the phosphide and the unmodified reference catalyst. + evaluated_entity: + - description: See CatalyticReaction files for full detail. + id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + - description: See CatalyticReaction files for full detail. + id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + id: coremeta4cat:CHAR_arp5-s69r_COChemisorption + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + realized_plan: + description: CO pulses at room temperature; peak areas integrated to determine + total CO uptake. + id: coremeta4cat:CHAR_arp5-s69r_COChemisorption_method + title: Pulse CO chemisorption method + title: + - CO chemisorption analysis (2 catalysts) +- activity_designator: Characterization + carried_out_by: + - description: VERTEX 70 FTIR spectrometer (Bruker) equipped with Praying Mantis + diffuse reflection optics (Harrick) and a liquid-nitrogen-cooled mercury cadmium + telluride (MCT) detector. + id: coremeta4cat:DEV_arp5-s69r_DRIFT + title: VERTEX 70 FTIR spectrometer (Bruker) + description: + - 'Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed on + Pd3P/SiO2 and Pd/SiO2, at 30 C and 100 C (4 spectra total). Atmosphere: 4000 ppm + CO, balance Ar, 50 mL/min flow; Ar flush between measurements. Sample: 50 mg, + 100-200 micron sieve fraction, in a Harrick in-situ cell with CaF2 windows.' + evaluated_entity: + - description: See CatalyticReaction files for full detail. + id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + - description: See CatalyticReaction files for full detail. + id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + id: coremeta4cat:CHAR_arp5-s69r_DRIFT + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + rdf_type: + id: CHMO:0000645 + title: diffuse reflectance infrared Fourier transform spectroscopy + realized_plan: + description: Reflectance mode; scanner velocity 20 kHz; aperture 6 mm; MIR source, + KBr beamsplitter. + id: coremeta4cat:CHAR_arp5-s69r_DRIFT_method + title: CO-adsorption DRIFT method + title: + - DRIFT CO-adsorption spectroscopy (2 catalysts, 2 temperatures) +- activity_designator: Characterization + carried_out_by: + - description: Stoe STADI-MP powder diffractometer, Cu X-ray source (lambda=1.54178 + A), Ge monochromator. + id: coremeta4cat:DEV_arp5-s69r_PXRD + title: Stoe STADI-MP diffractometer + description: + - Powder X-ray diffraction for phase identification of Pd/SiO2 (5 wt%, ARNE01/ICSD + 85525=Pd3P phase reference, ARNE02/ICSD 52251=Pd phase reference) and two further + Pd3P/SiO2 loading variants (1 wt% and 10 wt%), transmission geometry, 2theta 2-90 + degrees, ~80 min total measurement per sample. + evaluated_entity: + - description: See CatalyticReaction files for full detail. + id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + - description: See CatalyticReaction files for full detail. + id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + - description: Lower-loading Pd3P/SiO2 variant, PXRD-only sample. + id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_1wt + title: Pd3P/SiO2 (1 wt% Pd) + - description: Higher-loading Pd3P/SiO2 variant, PXRD-only sample. + id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_10wt + title: Pd3P/SiO2 (10 wt% Pd) + id: coremeta4cat:CHAR_arp5-s69r_PXRD + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + rdf_type: + id: CHMO:0000158 + title: powder X-ray diffraction + realized_plan: + description: Transmission geometry, air atmosphere, ambient temperature; software + INSTPAR. + id: coremeta4cat:CHAR_arp5-s69r_PXRD_method + title: Powder XRD measurement method + title: + - Powder XRD phase analysis (4 catalysts) +- activity_designator: Characterization + carried_out_by: + - description: FEI/Thermo Fisher Osiris ChemiSTEM, combined TEM and STEM with ChemiSTEM + EDX detector, Schottky field emission gun, 200 kV high tension, magnification + 160-800 kx. + id: coremeta4cat:DEV_arp5-s69r_STEM + title: FEI Osiris ChemiSTEM + description: + - 'Transmission electron microscopy (HRTEM), scanning TEM (HAADF-STEM), and STEM-EDX + elemental mapping of Pd3P/SiO2 (ARNE01), Pd/SiO2 (ARNE02), and a recycled/spent + Pd3P/SiO2 sample recovered after catalytic testing (ARNE03), for particle size + distribution, chemical composition, and crystal structure. Note: STEM-Meta-2.txt + documents the method in detail but no image/data files for this technique are + included in the deposited dataset.' + evaluated_entity: + - description: See CatalyticReaction files for full detail. + id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + - description: See CatalyticReaction files for full detail. + id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + - description: Spent Pd3P/SiO2 catalyst recovered after catalytic testing, examined + by STEM for post-reaction stability. + id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt_recycled + title: Pd3P/SiO2 (5 wt% Pd, recycled, ARNE03) + id: coremeta4cat:CHAR_arp5-s69r_STEM + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + rdf_type: + id: VOC4CAT:0000078 + title: transmission electron microscopy + realized_plan: + description: HRTEM (Digital Micrograph/Gatan) and HAADF-STEM/STEM-EDXS (TEM Imaging + and Microscopy/FEI, Esprit/Bruker); Cliff-Lorimer quantification for EDXS. + id: coremeta4cat:CHAR_arp5-s69r_STEM_method + title: STEM/TEM imaging and EDX mapping method + title: + - STEM/TEM imaging and EDX mapping (3 catalyst samples) +- activity_designator: Characterization + carried_out_by: + - description: Instrument model not specified in the source dataset files. + id: coremeta4cat:DEV_arp5-s69r_XPS + title: XPS spectrometer + description: + - XPS binding energy scans of the Pd 3d core level for Pd/SiO2 and Pd3P/SiO2, and + the P 2p core level for Pd3P/SiO2, to compare Pd electronic structure/oxidation + state between the phosphide and the unmodified reference catalyst. + evaluated_entity: + - description: See CatalyticReaction files for full detail. + id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + - description: See CatalyticReaction files for full detail. + id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + id: coremeta4cat:CHAR_arp5-s69r_XPS + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + rdf_type: + id: CHMO:0000404 + title: X-ray photoelectron spectroscopy + realized_plan: + description: Pd 3d scans for both catalysts; P 2p scan additionally for Pd3P/SiO2. + id: coremeta4cat:CHAR_arp5-s69r_XPS_method + title: XPS core-level measurement method + title: + - X-ray photoelectron spectroscopy (2 catalysts, Pd 3d and P 2p) + +``` +## CatalyticReaction-001 +### Input +```yaml +catalyst_form: +- supported +catalyst_quantity: +- has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.5 +catalyst_type: +- heterogeneous_catalysis +experiment_pressure: +- has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + value: 50.0 +feed_composition_range: +- description: H2/CO2 = 3:1, CO2 concentration 20 vol% +had_input_entity: +- description: H2/CO2 molar ratio 3:1, total flow 100 mL/min + id: coremeta4cat:FEED_001_CO2_H2 + title: CO2/H2 feed gas mixture +has_atmosphere: +- value: H2/CO2 = 3:1 (molar), GHSV = 10000 mL/(g*h) +id: coremeta4cat:REAC_001_CO2_hydrogenation +product_identification_method: +- description: 'GC (Agilent 7890B) with TCD and FID detectors; columns: Molecular + Sieve 5A and Poraplot Q; products: MeOH, CO, CH4, H2O quantified' + id: coremeta4cat:REAC_001_GC_method + title: online gas chromatography +reactor_temperature_range: +- has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 300 + min_value: 200 + unit: https://qudt.org/vocab/unit/DEG_C +used_reactant: +- id: https://pubchem.ncbi.nlm.nih.gov/compound/280 + title: CO2 (99.998% purity, 20 vol% in H2) +- id: https://pubchem.ncbi.nlm.nih.gov/compound/783 + title: H2 (99.999% purity) +used_reactor: +- description: 10 mm inner diameter, 30 cm length, 0.5 g catalyst diluted with SiC + id: coremeta4cat:REACT_001_FixedBed + title: stainless steel fixed-bed plug-flow reactor + +``` +## CatalyticReaction-002 +### Input +```yaml +catalyst_form: +- supported +catalyst_quantity: +- has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.2 +catalyst_type: +- heterogeneous_catalysis +experiment_pressure: +- has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/ATM + value: 1.0 +feed_composition_range: +- description: 'stoichiometric DRM: CH4/CO2 = 1:1 (molar)' +- description: 'CO2-rich condition: CH4/CO2 = 1:1.5 to suppress carbon deposition' +had_input_entity: +- description: 'CH4 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC' + id: coremeta4cat:FEED_004_CH4_DRM + title: methane feed (99.995%, Linde) +- description: 'CO2 flow: 45 mL/min (STP); calibrated Brooks SLA5850 MFC' + id: coremeta4cat:FEED_005_CO2_DRM + title: CO2 feed (99.998%, Linde) +- description: 'N2 flow: 10 mL/min (STP); used as internal standard for GC molar balance' + id: coremeta4cat:FEED_006_N2_standard + title: N2 internal standard (99.999%, Linde) +has_atmosphere: +- value: CH4/CO2/N2 = 45:45:10 vol%, total flow 100 mL/min (STP), GHSV = 30000 mL/(g*h) +has_experiment_duration: + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/HR + value: 20.0 +id: coremeta4cat:REAC_002_DRM_NiCeO2 +product_identification_method: +- description: 'Shimadzu GC-2014 with TCD detector (Ar carrier gas); column 1: HayeSep + D (2 m x 1/8 in) for CO2, CH4 separation; column 2: Molecular Sieve 5A (2 m x + 1/8 in) for CO, H2, N2, CH4 separation; 10-port Valco valve for column switching; + oven temperature: 50 deg C isothermal; TCD temperature: 250 deg C; injection: + automated gas sampling valve, 1 mL loop; analysis cycle: 10 min; calibration: + certified gas standard (Air Liquide CRYSTAL mixture: H2 5%, CO 5%, CH4 5%, CO2 + 10%, N2 balance); CH4 conversion, CO2 conversion, H2/CO ratio, and carbon balance + calculated from N2-normalised molar flows' + id: coremeta4cat:REAC_002_GC_method + title: online dual-column gas chromatography (TCD) +reactor_temperature_range: +- has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + max_value: 800 + min_value: 600 + unit: https://qudt.org/vocab/unit/DEG_C +used_catalyst: +- description: Ni0 after in situ reduction of NiO/CeO2 + id: coremeta4cat:CAT_002_NiCeO2 + title: Ni/CeO2 +used_reactant: +- id: https://pubchem.ncbi.nlm.nih.gov/compound/297 + title: CH4 (99.995% purity, Linde) +- id: https://pubchem.ncbi.nlm.nih.gov/compound/280 + title: CO2 (99.998% purity, Linde) +- id: https://pubchem.ncbi.nlm.nih.gov/compound/947 + title: N2 balance (99.999% purity, internal standard for GC quantification) +used_reactor: +- description: 'quartz tube reactor, 8 mm inner diameter, 30 cm length; catalyst bed: + 200 mg NiO/CeO2 (250-500 um sieve fraction) diluted 1:2 (mass) with inert SiC + chips (500 um); thermocouple inserted into catalyst bed centre; backpressure regulator + at outlet (1 bar); reactor surrounded by ceramic-fibre furnace with PID temperature + controller; mass flow controllers (Brooks SLA5850) for CH4, CO2, N2' + id: coremeta4cat:REACT_003_FixedBed_DRM + title: quartz fixed-bed plug-flow reactor (DRM) + +``` +## Characterization-001 +### Input +```yaml +carried_out_by: +- id: coremeta4cat:DEV_001_Micromeritics_ASAP2020 + title: Micromeritics ASAP 2020 surface area and porosimetry analyzer +evaluated_entity: +- description: 63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor) + id: coremeta4cat:CAT_001_CuZnO_Al2O3 + title: Cu/ZnO/Al2O3 methanol synthesis catalyst +id: coremeta4cat:CHAR_001_BET_CuZnO_Al2O3 +realized_plan: + description: N2 physisorption at 77 K, degassing at 300 deg C for 3 h under vacuum + prior to measurement + id: coremeta4cat:CHAR_001_BET_method + title: BET surface area measurement + +``` +## Characterization-002 +### Input +```yaml +carried_out_by: +- id: coremeta4cat:DEV_002_Bruker_D8_Advance + title: Bruker D8 Advance diffractometer with Cu K-alpha radiation (1.5406 Ang) +evaluated_entity: +- description: 63 wt% CuO, 24 wt% ZnO, 13 wt% Al2O3 (calcined precursor) + id: coremeta4cat:CAT_001_CuZnO_Al2O3 + title: Cu/ZnO/Al2O3 methanol synthesis catalyst +id: coremeta4cat:CHAR_002_XRD_CuZnO_Al2O3 +realized_plan: + description: Cu K-alpha, 2theta range 5 to 80 deg, step size 0.02 deg, scan rate + 1 deg/min, Rietveld refinement for phase quantification + id: coremeta4cat:CHAR_002_XRD_method + title: powder X-ray diffraction + +``` +## Characterization-003 +### Input +```yaml +carried_out_by: +- id: coremeta4cat:DEV_003_Thermo_KAlpha_XPS + title: Thermo Scientific K-Alpha+ XPS spectrometer +- id: coremeta4cat:DEV_004_AlKalpha_source + title: Al K-alpha monochromatic X-ray source (1486.6 eV, 72 W) +detector_type: +- 128-channel 2D delay-line detector (DLD) +evaluated_entity: +- description: 15 wt% NiO on CeO2 support, calcined at 500 deg C + id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined) +has_sample_pretreatment: +- value: outgassed in XPS load-lock chamber at < 1e-7 mbar for 12 h before transfer + to analysis chamber (< 5e-9 mbar) +id: coremeta4cat:CHAR_003_XPS_NiO_CeO2 +realized_plan: + description: 'monochromatic Al K-alpha (1486.6 eV); base pressure 5e-9 mbar; survey + scan: 0-1350 eV, 1.0 eV step, 50 ms dwell, 3 scans, pass energy 200 eV; high-resolution + regions: Ni 2p3/2 (845-895 eV), Ce 3d (875-935 eV), O 1s (525-540 eV), C 1s (280-295 + eV); step size 0.1 eV, 20 scans each, pass energy 50 eV; spot size 400 um; lens + mode: large area XL; charge compensation: dual-beam flood gun (1 eV electrons + + 10 eV Ar+); binding energy scale calibrated to C 1s adventitious carbon at 284.8 + eV; Shirley background subtraction; peak fitting: Voigt profiles (CasaXPS v2.3.25); + atomic concentrations from Scofield sensitivity factors corrected for transmission + function' + id: coremeta4cat:CHAR_003_XPS_method + title: X-ray photoelectron spectroscopy (XPS) +sample_description: +- NiO/CeO2 co-precipitated catalyst (SYNTH_002), calcined at 500 deg C, as-prepared + (non-reduced), ca. 10 mg pressed into indium foil +sample_preparation: +- lightly pressed into indium foil to obtain flat surface; mounted on sample stub + with copper tape; no Ar+ sputtering performed +sample_state: +- powder + +``` +## Characterization-004 +### Input +```yaml +carried_out_by: +- id: coremeta4cat:DEV_005_Micromeritics_AutoChem + title: Micromeritics AutoChem II 2920 chemisorption analyzer +detector_type: +- thermal conductivity detector (TCD), Ar carrier gas reference channel +evaluated_entity: +- description: 15 wt% NiO on CeO2, calcined at 500 deg C / 4 h + id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined) +has_sample_pretreatment: +- value: 'oxidative pretreatment: 10 vol% O2/Ar (50 mL/min) at 300 deg C for 30 min; + cool to 50 deg C under Ar purge' +id: coremeta4cat:CHAR_004_TPR_NiO_CeO2 +realized_plan: + description: 'reducing gas: 5 vol% H2/Ar, total flow 50 mL/min (calibrated Brooks + MFC); temperature programme: 50 deg C to 900 deg C at 10 deg C/min; isothermal + hold: 30 min at 900 deg C; H2O trap: molecular sieve 3A between reactor outlet + and TCD to prevent TCD signal interference; baseline: Ar flow for 30 min at 50 + deg C before switching to H2/Ar; H2 consumption quantified by integration of TCD + signal, calibrated against CuO reference standard (99.9%, 10 mg, single reduction + peak at 310 deg C); NiO reduction: expected peaks at 280-350 deg C (NiO weakly + interacting with CeO2) and 400-600 deg C (NiO strongly interacting); CeO2 surface + reduction: 600-900 deg C' + id: coremeta4cat:CHAR_004_TPR_method + title: H2 temperature-programmed reduction (H2-TPR) +sample_description: +- NiO/CeO2 calcined at 500 deg C; 50 mg packed in quartz U-tube reactor (4 mm ID); + quartz wool plugs above and below bed + +``` +## Simulation-001 +### Input +```yaml +calculated_property: +- description: CO adsorption energy on hollow fcc site of Cu(111) relative to gas-phase + CO + value: -0.67 eV +- description: C-O bond length of adsorbed CO + value: 1.157 Ang +- description: Cu-C bond length at hollow adsorption site + value: 2.312 Ang +evaluated_entity: +- description: 4-layer Cu(111) p(3x3) slab, bottom 2 layers fixed, 15 Ang vacuum + id: coremeta4cat:SLAB_001_Cu111 + title: Cu(111) surface slab model +id: coremeta4cat:SIM_001_DFT_Cu111_CO_ads +realized_plan: + description: PBE functional, PAW pseudopotentials, 400 eV cutoff, 4x4x1 Monkhorst-Pack + k-mesh, D3 dispersion correction, spin-unpolarized + id: coremeta4cat:SIM_001_DFT_method + title: periodic plane-wave DFT +software_package: +- VASP 6.3.0 +- VESTA 3.5.8 (structure visualization) + +``` +## Simulation-002 +### Input +```yaml +calculated_property: +- description: CeO2(111) cleavage surface energy (clean slab without Ni cluster, computed + from relaxed DFT-D3 reference at 0 K, used as force field validation benchmark) + value: 1.52 J/m2 +- description: time-averaged Ni-CeO2 adhesion energy per Ni atom (13-atom cluster) + relative to bulk Ni cohesive energy and clean CeO2(111) slab; computed from 800 + ps production trajectory + value: -1.83 eV/atom +- description: first-shell Ni-O coordination distance at Ni cluster / CeO2 interface + (peak of Ni-O radial distribution function, production trajectory average) + value: 3.8 Ang +- description: fraction of Ni atoms in direct contact with CeO2 surface (Ni-O bond + order > 0.3) averaged over production trajectory; measures cluster wetting / spreading + value: '0.42' +evaluated_entity: +- description: 6-layer CeO2(111) p(4x4) slab (256 CeO2 formula units, 768 atoms total); + bottom 3 layers fixed during MD; 13-atom cuboctahedral Ni cluster adsorbed on + three-fold hollow O site; 20 Ang vacuum layer; 3D periodic boundary conditions + id: coremeta4cat:SLAB_002_CeO2_111_Ni13 + title: CeO2(111) surface slab with supported 13-atom Ni cluster +id: coremeta4cat:SIM_002_MD_Ni_CeO2_111 +realized_plan: + description: 'force field: ReaxFF C/H/Ni/O parametrisation (van Duin et al. 2012, + DOI: 10.1021/jp210484t); ensemble: NVT with Nose-Hoover thermostat (tau = 100 + fs) at 800 deg C (1073 K); integration timestep: 0.5 fs; total simulation time: + 1 ns (2,000,000 steps); equilibration phase: 200 ps (400,000 steps) discarded; + production phase: 800 ps (1,600,000 steps) used for analysis; sampling interval: + every 1000 steps (0.5 ps); bond order cutoff: C-O 0.3, Ni-O 0.3 (fix reax/c/bonds); + radial distribution functions computed with OVITO using 0.05 Ang bin width; common-neighbour + analysis (CNA) to track Ni cluster crystallographic ordering' + id: coremeta4cat:SIM_002_MD_method + title: ReaxFF molecular dynamics (NVT, 800 deg C) +software_package: +- LAMMPS (29 Sep 2021 stable release, OpenMP build) +- OVITO 3.7.11 (structure analysis, RDF, CNA, cluster tracking) + +``` +## Synthesis-001 +### Input +```yaml +catalyst_measured_properties: +- 'BET surface area: 185 m2/g, Pt particle size: 2.3 nm (TEM), Pt loading: 4.8 wt% + (ICP-AES)' +catalyst_support: +- gamma-Al2O3, Sasol Puralox, 200 m2/g +had_input_entity: +- id: coremeta4cat:PREC_001_H2PtCl6 + precursor_quantity: + - has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 0.0485 + title: chloroplatinic acid hexahydrate +has_sample_pretreatment: +- value: reduction in H2 at 400 deg C for 2 hours prior to catalytic testing +id: coremeta4cat:SYNTH_001_Pt_Al2O3 +nominal_composition: +- 5 wt% Pt/Al2O3 +realized_plan: + description: incipient_wetness, 25 deg C, 12 h + id: coremeta4cat:SYNTH_001_impregnation_method + title: incipient wetness impregnation +solvent: +- id: https://pubchem.ncbi.nlm.nih.gov/compound/962 + title: deionized water +storage_conditions: +- stored in desiccator under argon atmosphere at room temperature + +``` +## Synthesis-002 +### Input +```yaml +catalyst_measured_properties: +- 'BET surface area: 42 m2/g' +- 'NiO crystallite size: 8.4 nm (Scherrer, XRD)' +- 'Ni loading: 14.7 wt% (ICP-AES)' +- 'reducibility onset: 280 deg C, completion at 600 deg C (H2-TPR)' +had_input_entity: +- id: coremeta4cat:PREC_004_Ni_NO3_6H2O + precursor_quantity: + - has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 8.72 + title: nickel(II) nitrate hexahydrate (Sigma-Aldrich, purity 99%) +- id: coremeta4cat:PREC_005_Ce_NO3_6H2O + precursor_quantity: + - has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 13.03 + title: cerium(III) nitrate hexahydrate (Sigma-Aldrich, purity 99.5%) +- id: coremeta4cat:PREC_006_Na2CO3 + precursor_quantity: + - has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM + value: 5.3 + title: sodium carbonate precipitating agent (anhydrous, Sigma-Aldrich, purity 99.5%) +had_output_entity: +- description: 15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 + deg C / 4 h, sieved to 250-500 um + id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined precursor) +has_sample_pretreatment: +- value: 'in situ reduction: 5 vol% H2/N2 at 700 deg C for 1 h (10 deg C/min ramp) + before DRM tests' +id: coremeta4cat:SYNTH_002_NiO_CeO2 +nominal_composition: +- 15 wt% NiO/CeO2 +realized_plan: + description: 'aqueous solutions of Ni(NO3)2 (0.5 M) and Ce(NO3)3 (0.5 M) mixed in + stoichiometric ratio; precipitant: 1 M Na2CO3 solution added dropwise at 2 mL/min; + target pH 8.5 maintained by feedback addition; mixing: 600 rpm mechanical stirring + at 60 deg C for 2 h; aging: 12 h at 60 deg C without stirring; filtration: vacuum + filtration through Whatman grade 4 filter paper; washing: 5 successive deionized + water washes until conductivity < 5 uS/cm (Na+ removal); drying: 120 deg C for + 12 h in static air oven; calcination: 5 deg C/min ramp to 500 deg C, isothermal + hold for 4 h in static air, natural cooling' + id: coremeta4cat:SYNTH_002_coprecipitation_method + title: co-precipitation +solvent: +- id: https://pubchem.ncbi.nlm.nih.gov/compound/962 + title: deionized water (18.2 MOhm cm, MilliQ) +storage_conditions: +- sealed glass vial in desiccator, ambient temperature, protected from moisture + +``` diff --git a/examples/output/Simulation-001.json b/examples/output/Simulation-001.json new file mode 100644 index 000000000..568794305 --- /dev/null +++ b/examples/output/Simulation-001.json @@ -0,0 +1,35 @@ +{ + "id": "coremeta4cat:SIM_001_DFT_Cu111_CO_ads", + "evaluated_entity": [ + { + "id": "coremeta4cat:SLAB_001_Cu111", + "title": "Cu(111) surface slab model", + "description": "4-layer Cu(111) p(3x3) slab, bottom 2 layers fixed, 15 Ang vacuum" + } + ], + "realized_plan": { + "title": "periodic plane-wave DFT", + "description": "PBE functional, PAW pseudopotentials, 400 eV cutoff, 4x4x1 Monkhorst-Pack k-mesh, D3 dispersion correction, spin-unpolarized", + "id": "coremeta4cat:SIM_001_DFT_method" + }, + "activity_designator": "Simulation", + "software_package": [ + "VASP 6.3.0", + "VESTA 3.5.8 (structure visualization)" + ], + "calculated_property": [ + { + "value": "-0.67 eV", + "description": "CO adsorption energy on hollow fcc site of Cu(111) relative to gas-phase CO" + }, + { + "value": "1.157 Ang", + "description": "C-O bond length of adsorbed CO" + }, + { + "value": "2.312 Ang", + "description": "Cu-C bond length at hollow adsorption site" + } + ], + "@type": "Simulation" +} \ No newline at end of file diff --git a/examples/output/Simulation-001.ttl b/examples/output/Simulation-001.ttl new file mode 100644 index 000000000..047bb0774 --- /dev/null +++ b/examples/output/Simulation-001.ttl @@ -0,0 +1,29 @@ +@prefix IAO: . +@prefix OBI: . +@prefix coremeta4cat: . +@prefix dcterms: . +@prefix prov: . + +coremeta4cat:SIM_001_DFT_Cu111_CO_ads a "Simulation" ; + prov:used coremeta4cat:SIM_001_DFT_method, + coremeta4cat:SLAB_001_Cu111 ; + coremeta4cat:calculated_property [ a IAO:0000109 ; + dcterms:description "Cu-C bond length at hollow adsorption site" ; + prov:value "2.312 Ang" ], + [ a IAO:0000109 ; + dcterms:description "CO adsorption energy on hollow fcc site of Cu(111) relative to gas-phase CO" ; + prov:value "-0.67 eV" ], + [ a IAO:0000109 ; + dcterms:description "C-O bond length of adsorbed CO" ; + prov:value "1.157 Ang" ] ; + coremeta4cat:software_package "VASP 6.3.0", + "VESTA 3.5.8 (structure visualization)" . + +coremeta4cat:SIM_001_DFT_method a OBI:0000272 ; + dcterms:description "PBE functional, PAW pseudopotentials, 400 eV cutoff, 4x4x1 Monkhorst-Pack k-mesh, D3 dispersion correction, spin-unpolarized" ; + dcterms:title "periodic plane-wave DFT" . + +coremeta4cat:SLAB_001_Cu111 a prov:Entity ; + dcterms:description "4-layer Cu(111) p(3x3) slab, bottom 2 layers fixed, 15 Ang vacuum" ; + dcterms:title "Cu(111) surface slab model" . + diff --git a/examples/output/Simulation-001.yaml b/examples/output/Simulation-001.yaml new file mode 100644 index 000000000..1cb4bbaea --- /dev/null +++ b/examples/output/Simulation-001.yaml @@ -0,0 +1,22 @@ +id: coremeta4cat:SIM_001_DFT_Cu111_CO_ads +evaluated_entity: +- id: coremeta4cat:SLAB_001_Cu111 + title: Cu(111) surface slab model + description: 4-layer Cu(111) p(3x3) slab, bottom 2 layers fixed, 15 Ang vacuum +realized_plan: + title: periodic plane-wave DFT + description: PBE functional, PAW pseudopotentials, 400 eV cutoff, 4x4x1 Monkhorst-Pack + k-mesh, D3 dispersion correction, spin-unpolarized + id: coremeta4cat:SIM_001_DFT_method +activity_designator: Simulation +software_package: +- VASP 6.3.0 +- VESTA 3.5.8 (structure visualization) +calculated_property: +- value: -0.67 eV + description: CO adsorption energy on hollow fcc site of Cu(111) relative to gas-phase + CO +- value: 1.157 Ang + description: C-O bond length of adsorbed CO +- value: 2.312 Ang + description: Cu-C bond length at hollow adsorption site diff --git a/examples/output/Simulation-002.json b/examples/output/Simulation-002.json new file mode 100644 index 000000000..f6959148c --- /dev/null +++ b/examples/output/Simulation-002.json @@ -0,0 +1,39 @@ +{ + "id": "coremeta4cat:SIM_002_MD_Ni_CeO2_111", + "evaluated_entity": [ + { + "id": "coremeta4cat:SLAB_002_CeO2_111_Ni13", + "title": "CeO2(111) surface slab with supported 13-atom Ni cluster", + "description": "6-layer CeO2(111) p(4x4) slab (256 CeO2 formula units, 768 atoms total); bottom 3 layers fixed during MD; 13-atom cuboctahedral Ni cluster adsorbed on three-fold hollow O site; 20 Ang vacuum layer; 3D periodic boundary conditions" + } + ], + "realized_plan": { + "title": "ReaxFF molecular dynamics (NVT, 800 deg C)", + "description": "force field: ReaxFF C/H/Ni/O parametrisation (van Duin et al. 2012, DOI: 10.1021/jp210484t); ensemble: NVT with Nose-Hoover thermostat (tau = 100 fs) at 800 deg C (1073 K); integration timestep: 0.5 fs; total simulation time: 1 ns (2,000,000 steps); equilibration phase: 200 ps (400,000 steps) discarded; production phase: 800 ps (1,600,000 steps) used for analysis; sampling interval: every 1000 steps (0.5 ps); bond order cutoff: C-O 0.3, Ni-O 0.3 (fix reax/c/bonds); radial distribution functions computed with OVITO using 0.05 Ang bin width; common-neighbour analysis (CNA) to track Ni cluster crystallographic ordering", + "id": "coremeta4cat:SIM_002_MD_method" + }, + "activity_designator": "Simulation", + "software_package": [ + "LAMMPS (29 Sep 2021 stable release, OpenMP build)", + "OVITO 3.7.11 (structure analysis, RDF, CNA, cluster tracking)" + ], + "calculated_property": [ + { + "value": "1.52 J/m2", + "description": "CeO2(111) cleavage surface energy (clean slab without Ni cluster, computed from relaxed DFT-D3 reference at 0 K, used as force field validation benchmark)" + }, + { + "value": "-1.83 eV/atom", + "description": "time-averaged Ni-CeO2 adhesion energy per Ni atom (13-atom cluster) relative to bulk Ni cohesive energy and clean CeO2(111) slab; computed from 800 ps production trajectory" + }, + { + "value": "3.8 Ang", + "description": "first-shell Ni-O coordination distance at Ni cluster / CeO2 interface (peak of Ni-O radial distribution function, production trajectory average)" + }, + { + "value": "0.42", + "description": "fraction of Ni atoms in direct contact with CeO2 surface (Ni-O bond order > 0.3) averaged over production trajectory; measures cluster wetting / spreading" + } + ], + "@type": "Simulation" +} \ No newline at end of file diff --git a/examples/output/Simulation-002.ttl b/examples/output/Simulation-002.ttl new file mode 100644 index 000000000..aa7350f18 --- /dev/null +++ b/examples/output/Simulation-002.ttl @@ -0,0 +1,32 @@ +@prefix IAO: . +@prefix OBI: . +@prefix coremeta4cat: . +@prefix dcterms: . +@prefix prov: . + +coremeta4cat:SIM_002_MD_Ni_CeO2_111 a "Simulation" ; + prov:used coremeta4cat:SIM_002_MD_method, + coremeta4cat:SLAB_002_CeO2_111_Ni13 ; + coremeta4cat:calculated_property [ a IAO:0000109 ; + dcterms:description "first-shell Ni-O coordination distance at Ni cluster / CeO2 interface (peak of Ni-O radial distribution function, production trajectory average)" ; + prov:value "3.8 Ang" ], + [ a IAO:0000109 ; + dcterms:description "CeO2(111) cleavage surface energy (clean slab without Ni cluster, computed from relaxed DFT-D3 reference at 0 K, used as force field validation benchmark)" ; + prov:value "1.52 J/m2" ], + [ a IAO:0000109 ; + dcterms:description "fraction of Ni atoms in direct contact with CeO2 surface (Ni-O bond order > 0.3) averaged over production trajectory; measures cluster wetting / spreading" ; + prov:value "0.42" ], + [ a IAO:0000109 ; + dcterms:description "time-averaged Ni-CeO2 adhesion energy per Ni atom (13-atom cluster) relative to bulk Ni cohesive energy and clean CeO2(111) slab; computed from 800 ps production trajectory" ; + prov:value "-1.83 eV/atom" ] ; + coremeta4cat:software_package "LAMMPS (29 Sep 2021 stable release, OpenMP build)", + "OVITO 3.7.11 (structure analysis, RDF, CNA, cluster tracking)" . + +coremeta4cat:SIM_002_MD_method a OBI:0000272 ; + dcterms:description "force field: ReaxFF C/H/Ni/O parametrisation (van Duin et al. 2012, DOI: 10.1021/jp210484t); ensemble: NVT with Nose-Hoover thermostat (tau = 100 fs) at 800 deg C (1073 K); integration timestep: 0.5 fs; total simulation time: 1 ns (2,000,000 steps); equilibration phase: 200 ps (400,000 steps) discarded; production phase: 800 ps (1,600,000 steps) used for analysis; sampling interval: every 1000 steps (0.5 ps); bond order cutoff: C-O 0.3, Ni-O 0.3 (fix reax/c/bonds); radial distribution functions computed with OVITO using 0.05 Ang bin width; common-neighbour analysis (CNA) to track Ni cluster crystallographic ordering" ; + dcterms:title "ReaxFF molecular dynamics (NVT, 800 deg C)" . + +coremeta4cat:SLAB_002_CeO2_111_Ni13 a prov:Entity ; + dcterms:description "6-layer CeO2(111) p(4x4) slab (256 CeO2 formula units, 768 atoms total); bottom 3 layers fixed during MD; 13-atom cuboctahedral Ni cluster adsorbed on three-fold hollow O site; 20 Ang vacuum layer; 3D periodic boundary conditions" ; + dcterms:title "CeO2(111) surface slab with supported 13-atom Ni cluster" . + diff --git a/examples/output/Simulation-002.yaml b/examples/output/Simulation-002.yaml new file mode 100644 index 000000000..cbf89e80b --- /dev/null +++ b/examples/output/Simulation-002.yaml @@ -0,0 +1,36 @@ +id: coremeta4cat:SIM_002_MD_Ni_CeO2_111 +evaluated_entity: +- id: coremeta4cat:SLAB_002_CeO2_111_Ni13 + title: CeO2(111) surface slab with supported 13-atom Ni cluster + description: 6-layer CeO2(111) p(4x4) slab (256 CeO2 formula units, 768 atoms total); + bottom 3 layers fixed during MD; 13-atom cuboctahedral Ni cluster adsorbed on + three-fold hollow O site; 20 Ang vacuum layer; 3D periodic boundary conditions +realized_plan: + title: ReaxFF molecular dynamics (NVT, 800 deg C) + description: 'force field: ReaxFF C/H/Ni/O parametrisation (van Duin et al. 2012, + DOI: 10.1021/jp210484t); ensemble: NVT with Nose-Hoover thermostat (tau = 100 + fs) at 800 deg C (1073 K); integration timestep: 0.5 fs; total simulation time: + 1 ns (2,000,000 steps); equilibration phase: 200 ps (400,000 steps) discarded; + production phase: 800 ps (1,600,000 steps) used for analysis; sampling interval: + every 1000 steps (0.5 ps); bond order cutoff: C-O 0.3, Ni-O 0.3 (fix reax/c/bonds); + radial distribution functions computed with OVITO using 0.05 Ang bin width; common-neighbour + analysis (CNA) to track Ni cluster crystallographic ordering' + id: coremeta4cat:SIM_002_MD_method +activity_designator: Simulation +software_package: +- LAMMPS (29 Sep 2021 stable release, OpenMP build) +- OVITO 3.7.11 (structure analysis, RDF, CNA, cluster tracking) +calculated_property: +- value: 1.52 J/m2 + description: CeO2(111) cleavage surface energy (clean slab without Ni cluster, computed + from relaxed DFT-D3 reference at 0 K, used as force field validation benchmark) +- value: -1.83 eV/atom + description: time-averaged Ni-CeO2 adhesion energy per Ni atom (13-atom cluster) + relative to bulk Ni cohesive energy and clean CeO2(111) slab; computed from 800 + ps production trajectory +- value: 3.8 Ang + description: first-shell Ni-O coordination distance at Ni cluster / CeO2 interface + (peak of Ni-O radial distribution function, production trajectory average) +- value: '0.42' + description: fraction of Ni atoms in direct contact with CeO2 surface (Ni-O bond + order > 0.3) averaged over production trajectory; measures cluster wetting / spreading diff --git a/examples/output/Synthesis-001.json b/examples/output/Synthesis-001.json new file mode 100644 index 000000000..418684e4c --- /dev/null +++ b/examples/output/Synthesis-001.json @@ -0,0 +1,46 @@ +{ + "id": "coremeta4cat:SYNTH_001_Pt_Al2O3", + "had_input_entity": [ + { + "id": "coremeta4cat:PREC_001_H2PtCl6", + "title": "chloroplatinic acid hexahydrate", + "precursor_quantity": [ + { + "value": 0.0485, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "https://qudt.org/vocab/unit/GM" + } + ] + } + ], + "realized_plan": { + "title": "incipient wetness impregnation", + "description": "incipient_wetness, 25 deg C, 12 h", + "id": "coremeta4cat:SYNTH_001_impregnation_method" + }, + "activity_designator": "Synthesis", + "nominal_composition": [ + "5 wt% Pt/Al2O3" + ], + "catalyst_measured_properties": [ + "BET surface area: 185 m2/g, Pt particle size: 2.3 nm (TEM), Pt loading: 4.8 wt% (ICP-AES)" + ], + "storage_conditions": [ + "stored in desiccator under argon atmosphere at room temperature" + ], + "catalyst_support": [ + "gamma-Al2O3, Sasol Puralox, 200 m2/g" + ], + "solvent": [ + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/962", + "title": "deionized water" + } + ], + "has_sample_pretreatment": [ + { + "value": "reduction in H2 at 400 deg C for 2 hours prior to catalytic testing" + } + ], + "@type": "Synthesis" +} \ No newline at end of file diff --git a/examples/output/Synthesis-001.ttl b/examples/output/Synthesis-001.ttl new file mode 100644 index 000000000..0669464a5 --- /dev/null +++ b/examples/output/Synthesis-001.ttl @@ -0,0 +1,34 @@ +@prefix CHEBI: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix coremeta4cat: . +@prefix dcterms: . +@prefix prov: . +@prefix qudt: . +@prefix xsd: . + +coremeta4cat:SYNTH_001_Pt_Al2O3 a "Synthesis" ; + SIO:000008 [ a VOC4CAT:0000122 ; + prov:value "reduction in H2 at 400 deg C for 2 hours prior to catalytic testing" ] ; + prov:used coremeta4cat:PREC_001_H2PtCl6, + coremeta4cat:SYNTH_001_impregnation_method ; + coremeta4cat:catalyst_measured_properties "BET surface area: 185 m2/g, Pt particle size: 2.3 nm (TEM), Pt loading: 4.8 wt% (ICP-AES)" ; + coremeta4cat:nominal_composition "5 wt% Pt/Al2O3" ; + VOC4CAT:0007246 ; + VOC4CAT:0008104 "gamma-Al2O3, Sasol Puralox, 200 m2/g" ; + VOC4CAT:0008105 "stored in desiccator under argon atmosphere at room temperature" . + + a CHEBI:23367 ; + dcterms:title "deionized water" . + +coremeta4cat:PREC_001_H2PtCl6 a VOC4CAT:0007794 ; + dcterms:title "chloroplatinic acid hexahydrate" ; + VOC4CAT:0008118 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "0.0485"^^xsd:float ] . + +coremeta4cat:SYNTH_001_impregnation_method a VOC4CAT:0007016 ; + dcterms:description "incipient_wetness, 25 deg C, 12 h" ; + dcterms:title "incipient wetness impregnation" . + diff --git a/examples/output/Synthesis-001.yaml b/examples/output/Synthesis-001.yaml new file mode 100644 index 000000000..d27a7a313 --- /dev/null +++ b/examples/output/Synthesis-001.yaml @@ -0,0 +1,27 @@ +id: coremeta4cat:SYNTH_001_Pt_Al2O3 +had_input_entity: +- id: coremeta4cat:PREC_001_H2PtCl6 + title: chloroplatinic acid hexahydrate + precursor_quantity: + - value: 0.0485 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM +realized_plan: + title: incipient wetness impregnation + description: incipient_wetness, 25 deg C, 12 h + id: coremeta4cat:SYNTH_001_impregnation_method +activity_designator: Synthesis +nominal_composition: +- 5 wt% Pt/Al2O3 +catalyst_measured_properties: +- 'BET surface area: 185 m2/g, Pt particle size: 2.3 nm (TEM), Pt loading: 4.8 wt% + (ICP-AES)' +storage_conditions: +- stored in desiccator under argon atmosphere at room temperature +catalyst_support: +- gamma-Al2O3, Sasol Puralox, 200 m2/g +solvent: +- id: https://pubchem.ncbi.nlm.nih.gov/compound/962 + title: deionized water +has_sample_pretreatment: +- value: reduction in H2 at 400 deg C for 2 hours prior to catalytic testing diff --git a/examples/output/Synthesis-002.json b/examples/output/Synthesis-002.json new file mode 100644 index 000000000..307f992f7 --- /dev/null +++ b/examples/output/Synthesis-002.json @@ -0,0 +1,75 @@ +{ + "id": "coremeta4cat:SYNTH_002_NiO_CeO2", + "had_input_entity": [ + { + "id": "coremeta4cat:PREC_004_Ni_NO3_6H2O", + "title": "nickel(II) nitrate hexahydrate (Sigma-Aldrich, purity 99%)", + "precursor_quantity": [ + { + "value": 8.72, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "https://qudt.org/vocab/unit/GM" + } + ] + }, + { + "id": "coremeta4cat:PREC_005_Ce_NO3_6H2O", + "title": "cerium(III) nitrate hexahydrate (Sigma-Aldrich, purity 99.5%)", + "precursor_quantity": [ + { + "value": 13.03, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "https://qudt.org/vocab/unit/GM" + } + ] + }, + { + "id": "coremeta4cat:PREC_006_Na2CO3", + "title": "sodium carbonate precipitating agent (anhydrous, Sigma-Aldrich, purity 99.5%)", + "precursor_quantity": [ + { + "value": 5.3, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "https://qudt.org/vocab/unit/GM" + } + ] + } + ], + "had_output_entity": [ + { + "id": "coremeta4cat:CAT_002_NiO_CeO2", + "title": "NiO/CeO2 dry reforming catalyst (calcined precursor)", + "description": "15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 deg C / 4 h, sieved to 250-500 um" + } + ], + "realized_plan": { + "title": "co-precipitation", + "description": "aqueous solutions of Ni(NO3)2 (0.5 M) and Ce(NO3)3 (0.5 M) mixed in stoichiometric ratio; precipitant: 1 M Na2CO3 solution added dropwise at 2 mL/min; target pH 8.5 maintained by feedback addition; mixing: 600 rpm mechanical stirring at 60 deg C for 2 h; aging: 12 h at 60 deg C without stirring; filtration: vacuum filtration through Whatman grade 4 filter paper; washing: 5 successive deionized water washes until conductivity < 5 uS/cm (Na+ removal); drying: 120 deg C for 12 h in static air oven; calcination: 5 deg C/min ramp to 500 deg C, isothermal hold for 4 h in static air, natural cooling", + "id": "coremeta4cat:SYNTH_002_coprecipitation_method" + }, + "activity_designator": "Synthesis", + "nominal_composition": [ + "15 wt% NiO/CeO2" + ], + "catalyst_measured_properties": [ + "BET surface area: 42 m2/g", + "NiO crystallite size: 8.4 nm (Scherrer, XRD)", + "Ni loading: 14.7 wt% (ICP-AES)", + "reducibility onset: 280 deg C, completion at 600 deg C (H2-TPR)" + ], + "storage_conditions": [ + "sealed glass vial in desiccator, ambient temperature, protected from moisture" + ], + "solvent": [ + { + "id": "https://pubchem.ncbi.nlm.nih.gov/compound/962", + "title": "deionized water (18.2 MOhm cm, MilliQ)" + } + ], + "has_sample_pretreatment": [ + { + "value": "in situ reduction: 5 vol% H2/N2 at 700 deg C for 1 h (10 deg C/min ramp) before DRM tests" + } + ], + "@type": "Synthesis" +} \ No newline at end of file diff --git a/examples/output/Synthesis-002.ttl b/examples/output/Synthesis-002.ttl new file mode 100644 index 000000000..da0d6c077 --- /dev/null +++ b/examples/output/Synthesis-002.ttl @@ -0,0 +1,58 @@ +@prefix CHEBI: . +@prefix OBI: . +@prefix SIO: . +@prefix VOC4CAT: . +@prefix coremeta4cat: . +@prefix dcterms: . +@prefix prov: . +@prefix qudt: . +@prefix xsd: . + +coremeta4cat:SYNTH_002_NiO_CeO2 a "Synthesis" ; + SIO:000008 [ a VOC4CAT:0000122 ; + prov:value "in situ reduction: 5 vol% H2/N2 at 700 deg C for 1 h (10 deg C/min ramp) before DRM tests" ] ; + prov:generated coremeta4cat:CAT_002_NiO_CeO2 ; + prov:used coremeta4cat:PREC_004_Ni_NO3_6H2O, + coremeta4cat:PREC_005_Ce_NO3_6H2O, + coremeta4cat:PREC_006_Na2CO3, + coremeta4cat:SYNTH_002_coprecipitation_method ; + coremeta4cat:catalyst_measured_properties "BET surface area: 42 m2/g", + "Ni loading: 14.7 wt% (ICP-AES)", + "NiO crystallite size: 8.4 nm (Scherrer, XRD)", + "reducibility onset: 280 deg C, completion at 600 deg C (H2-TPR)" ; + coremeta4cat:nominal_composition "15 wt% NiO/CeO2" ; + VOC4CAT:0007246 ; + VOC4CAT:0008105 "sealed glass vial in desiccator, ambient temperature, protected from moisture" . + + a CHEBI:23367 ; + dcterms:title "deionized water (18.2 MOhm cm, MilliQ)" . + +coremeta4cat:CAT_002_NiO_CeO2 a OBI:0000747 ; + dcterms:description "15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 deg C / 4 h, sieved to 250-500 um" ; + dcterms:title "NiO/CeO2 dry reforming catalyst (calcined precursor)" . + +coremeta4cat:PREC_004_Ni_NO3_6H2O a VOC4CAT:0007794 ; + dcterms:title "nickel(II) nitrate hexahydrate (Sigma-Aldrich, purity 99%)" ; + VOC4CAT:0008118 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "8.72"^^xsd:float ] . + +coremeta4cat:PREC_005_Ce_NO3_6H2O a VOC4CAT:0007794 ; + dcterms:title "cerium(III) nitrate hexahydrate (Sigma-Aldrich, purity 99.5%)" ; + VOC4CAT:0008118 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "13.03"^^xsd:float ] . + +coremeta4cat:PREC_006_Na2CO3 a VOC4CAT:0007794 ; + dcterms:title "sodium carbonate precipitating agent (anhydrous, Sigma-Aldrich, purity 99.5%)" ; + VOC4CAT:0008118 [ a qudt:Quantity ; + qudt:hasQuantityKind ; + qudt:unit ; + prov:value "5.3"^^xsd:float ] . + +coremeta4cat:SYNTH_002_coprecipitation_method a VOC4CAT:0007016 ; + dcterms:description "aqueous solutions of Ni(NO3)2 (0.5 M) and Ce(NO3)3 (0.5 M) mixed in stoichiometric ratio; precipitant: 1 M Na2CO3 solution added dropwise at 2 mL/min; target pH 8.5 maintained by feedback addition; mixing: 600 rpm mechanical stirring at 60 deg C for 2 h; aging: 12 h at 60 deg C without stirring; filtration: vacuum filtration through Whatman grade 4 filter paper; washing: 5 successive deionized water washes until conductivity < 5 uS/cm (Na+ removal); drying: 120 deg C for 12 h in static air oven; calcination: 5 deg C/min ramp to 500 deg C, isothermal hold for 4 h in static air, natural cooling" ; + dcterms:title "co-precipitation" . + diff --git a/examples/output/Synthesis-002.yaml b/examples/output/Synthesis-002.yaml new file mode 100644 index 000000000..583d79009 --- /dev/null +++ b/examples/output/Synthesis-002.yaml @@ -0,0 +1,52 @@ +id: coremeta4cat:SYNTH_002_NiO_CeO2 +had_input_entity: +- id: coremeta4cat:PREC_004_Ni_NO3_6H2O + title: nickel(II) nitrate hexahydrate (Sigma-Aldrich, purity 99%) + precursor_quantity: + - value: 8.72 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM +- id: coremeta4cat:PREC_005_Ce_NO3_6H2O + title: cerium(III) nitrate hexahydrate (Sigma-Aldrich, purity 99.5%) + precursor_quantity: + - value: 13.03 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM +- id: coremeta4cat:PREC_006_Na2CO3 + title: sodium carbonate precipitating agent (anhydrous, Sigma-Aldrich, purity 99.5%) + precursor_quantity: + - value: 5.3 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: https://qudt.org/vocab/unit/GM +had_output_entity: +- id: coremeta4cat:CAT_002_NiO_CeO2 + title: NiO/CeO2 dry reforming catalyst (calcined precursor) + description: 15 wt% NiO on CeO2 support, co-precipitated at pH 8.5, calcined 500 + deg C / 4 h, sieved to 250-500 um +realized_plan: + title: co-precipitation + description: 'aqueous solutions of Ni(NO3)2 (0.5 M) and Ce(NO3)3 (0.5 M) mixed in + stoichiometric ratio; precipitant: 1 M Na2CO3 solution added dropwise at 2 mL/min; + target pH 8.5 maintained by feedback addition; mixing: 600 rpm mechanical stirring + at 60 deg C for 2 h; aging: 12 h at 60 deg C without stirring; filtration: vacuum + filtration through Whatman grade 4 filter paper; washing: 5 successive deionized + water washes until conductivity < 5 uS/cm (Na+ removal); drying: 120 deg C for + 12 h in static air oven; calcination: 5 deg C/min ramp to 500 deg C, isothermal + hold for 4 h in static air, natural cooling' + id: coremeta4cat:SYNTH_002_coprecipitation_method +activity_designator: Synthesis +nominal_composition: +- 15 wt% NiO/CeO2 +catalyst_measured_properties: +- 'BET surface area: 42 m2/g' +- 'NiO crystallite size: 8.4 nm (Scherrer, XRD)' +- 'Ni loading: 14.7 wt% (ICP-AES)' +- 'reducibility onset: 280 deg C, completion at 600 deg C (H2-TPR)' +storage_conditions: +- sealed glass vial in desiccator, ambient temperature, protected from moisture +solvent: +- id: https://pubchem.ncbi.nlm.nih.gov/compound/962 + title: deionized water (18.2 MOhm cm, MilliQ) +has_sample_pretreatment: +- value: 'in situ reduction: 5 vol% H2/N2 at 700 deg C for 1 h (10 deg C/min ramp) + before DRM tests' diff --git a/justfile b/justfile index bc03821af..93ed88b1e 100644 --- a/justfile +++ b/justfile @@ -192,6 +192,7 @@ _test-examples: _ensure_examples_output --input-formats yaml \ --output-formats json \ --output-formats yaml \ + --output-formats ttl \ --counter-example-input-directory tests/data/invalid \ --input-directory tests/data/valid \ --output-directory examples/output \ diff --git a/scripts/generate_example_outputs.py b/scripts/generate_example_outputs.py index 40c64e661..be4f25e81 100644 --- a/scripts/generate_example_outputs.py +++ b/scripts/generate_example_outputs.py @@ -3,12 +3,12 @@ Publishes the real-world CatalysisDataset examples (tests/data/valid/ CatalysisDataset-.yaml, e.g. -2d6m-exeb.yaml) as downloadable -.json and .yaml files under docs/assets/examples/, so the "Working with -Data" documentation page can link to them. +.json, .yaml, and .ttl (RDF/Turtle) files under docs/assets/examples/, so +the "Working with Data" documentation page can link to them. These files are already validated as part of `just test` (tests/data/valid/ is the schema's test suite); this script only -republishes the already-valid YAML in JSON form and copies the YAML +republishes the already-valid YAML in JSON/RDF form and copies the YAML alongside it, it does not re-validate. Run: @@ -25,10 +25,16 @@ from pathlib import Path import yaml +from linkml_runtime.dumpers import rdflib_dumper +from linkml_runtime.loaders import yaml_loader +from linkml_runtime.utils.schemaview import SchemaView + +from coremeta4cat.datamodel.coremeta4cat import CatalysisDataset REPO_ROOT = Path(__file__).resolve().parent.parent SOURCE_DIR = REPO_ROOT / "tests" / "data" / "valid" OUTPUT_DIR = REPO_ROOT / "docs" / "assets" / "examples" +SCHEMA_PATH = REPO_ROOT / "src" / "coremeta4cat" / "schema" / "coremeta4cat.yaml" # Real-world dataset examples, identified by the dataset-id suffix in their # filename (CatalysisDataset-.yaml). Purely-numeric suffixes (001, @@ -39,6 +45,7 @@ def main() -> None: OUTPUT_DIR.mkdir(parents=True, exist_ok=True) + schemaview = SchemaView(str(SCHEMA_PATH)) published = [] for source_file in sorted(SOURCE_DIR.glob("CatalysisDataset-*.yaml")): match = DATASET_ID_PATTERN.match(source_file.name) @@ -58,9 +65,14 @@ def main() -> None: json.dump(data, f, indent=2, ensure_ascii=False) f.write("\n") + ttl_out = OUTPUT_DIR / f"CatalysisDataset-{dataset_id}.ttl" + obj = yaml_loader.load(str(source_file), target_class=CatalysisDataset) + rdflib_dumper.dump(obj, to_file=str(ttl_out), schemaview=schemaview) + published.append(dataset_id) print(f" OK {yaml_out.relative_to(REPO_ROOT)}") print(f" OK {json_out.relative_to(REPO_ROOT)}") + print(f" OK {ttl_out.relative_to(REPO_ROOT)}") print(f"\nPublished {len(published)} example dataset(s) to {OUTPUT_DIR.relative_to(REPO_ROOT)}: {', '.join(published)}") diff --git a/src/coremeta4cat/datamodel/coremeta4cat.py b/src/coremeta4cat/datamodel/coremeta4cat.py index dc6b64dd4..a0ad8bff5 100644 --- a/src/coremeta4cat/datamodel/coremeta4cat.py +++ b/src/coremeta4cat/datamodel/coremeta4cat.py @@ -1,5 +1,5 @@ # Auto generated from coremeta4cat.yaml by pythongen.py version: 0.0.1 -# Generation date: 2026-07-14T10:36:33 +# Generation date: 2026-07-14T17:05:03 # Schema: coremeta4cat-metadata # # id: https://w3id.org/nfdi4cat/coremeta4cat @@ -168,6 +168,7 @@ ELI = CurieNamespace('eli', 'http://data.europa.eu/eli/ontology#') EPOS = CurieNamespace('epos', 'https://www.epos-eu.org/epos-dcat-ap#') FOAF = CurieNamespace('foaf', 'http://xmlns.com/foaf/0.1/') +HDL = CurieNamespace('hdl', 'https://hdl.handle.net/') LINKML = CurieNamespace('linkml', 'https://w3id.org/linkml/') LOCN = CurieNamespace('locn', 'http://www.w3.org/ns/locn#') MATERIAL_ENTITIES_AP = CurieNamespace('material_entities_ap', 'https://w3id.org/nfdi-de/dcat-ap-plus/materials/') @@ -777,7 +778,7 @@ class PrecipitationMixin(YAMLRoot): class_model_uri: ClassVar[URIRef] = COREMETA4CAT.PrecipitationMixin precipitating_agent: Optional[Union[dict[Union[str, ChemicalEntityId], Union[dict, "ChemicalEntity"]], list[Union[dict, "ChemicalEntity"]]]] = empty_dict() - has_concentration: Optional[Union[Union[dict, "Concentration"], list[Union[dict, "Concentration"]]]] = empty_list() + precipitating_concentration: Optional[Union[Union[dict, "Concentration"], list[Union[dict, "Concentration"]]]] = empty_list() has_ph_value: Optional[Union[Union[dict, "PHValue"], list[Union[dict, "PHValue"]]]] = empty_list() has_mixing_speed: Optional[Union[Union[dict, "AngularVelocity"], list[Union[dict, "AngularVelocity"]]]] = empty_list() has_mixing_duration: Optional[Union[dict, "Duration"]] = None @@ -791,9 +792,9 @@ class PrecipitationMixin(YAMLRoot): def __post_init__(self, *_: str, **kwargs: Any): self._normalize_inlined_as_list(slot_name="precipitating_agent", slot_type=ChemicalEntity, key_name="id", keyed=True) - if not isinstance(self.has_concentration, list): - self.has_concentration = [self.has_concentration] if self.has_concentration is not None else [] - self.has_concentration = [v if isinstance(v, Concentration) else Concentration(**as_dict(v)) for v in self.has_concentration] + if not isinstance(self.precipitating_concentration, list): + self.precipitating_concentration = [self.precipitating_concentration] if self.precipitating_concentration is not None else [] + self.precipitating_concentration = [v if isinstance(v, Concentration) else Concentration(**as_dict(v)) for v in self.precipitating_concentration] if not isinstance(self.has_ph_value, list): self.has_ph_value = [self.has_ph_value] if self.has_ph_value is not None else [] @@ -3845,7 +3846,7 @@ class CoPrecipitation(PreparationMethod): id: Union[str, CoPrecipitationId] = None precipitating_agent: Optional[Union[dict[Union[str, ChemicalEntityId], Union[dict, "ChemicalEntity"]], list[Union[dict, "ChemicalEntity"]]]] = empty_dict() - has_concentration: Optional[Union[Union[dict, "Concentration"], list[Union[dict, "Concentration"]]]] = empty_list() + precipitating_concentration: Optional[Union[Union[dict, "Concentration"], list[Union[dict, "Concentration"]]]] = empty_list() has_ph_value: Optional[Union[Union[dict, "PHValue"], list[Union[dict, "PHValue"]]]] = empty_list() has_mixing_speed: Optional[Union[Union[dict, "AngularVelocity"], list[Union[dict, "AngularVelocity"]]]] = empty_list() has_mixing_duration: Optional[Union[dict, "Duration"]] = None @@ -3874,9 +3875,9 @@ def __post_init__(self, *_: str, **kwargs: Any): self._normalize_inlined_as_list(slot_name="precipitating_agent", slot_type=ChemicalEntity, key_name="id", keyed=True) - if not isinstance(self.has_concentration, list): - self.has_concentration = [self.has_concentration] if self.has_concentration is not None else [] - self.has_concentration = [v if isinstance(v, Concentration) else Concentration(**as_dict(v)) for v in self.has_concentration] + if not isinstance(self.precipitating_concentration, list): + self.precipitating_concentration = [self.precipitating_concentration] if self.precipitating_concentration is not None else [] + self.precipitating_concentration = [v if isinstance(v, Concentration) else Concentration(**as_dict(v)) for v in self.precipitating_concentration] if not isinstance(self.has_ph_value, list): self.has_ph_value = [self.has_ph_value] if self.has_ph_value is not None else [] @@ -4277,7 +4278,7 @@ class DepositionPrecipitation(PreparationMethod): deposition_temperature: Optional[Union[Union[dict, "Temperature"], list[Union[dict, "Temperature"]]]] = empty_list() deposition_time: Optional[Union[Union[dict, "Duration"], list[Union[dict, "Duration"]]]] = empty_list() precipitating_agent: Optional[Union[dict[Union[str, ChemicalEntityId], Union[dict, "ChemicalEntity"]], list[Union[dict, "ChemicalEntity"]]]] = empty_dict() - has_concentration: Optional[Union[Union[dict, "Concentration"], list[Union[dict, "Concentration"]]]] = empty_list() + precipitating_concentration: Optional[Union[Union[dict, "Concentration"], list[Union[dict, "Concentration"]]]] = empty_list() has_ph_value: Optional[Union[Union[dict, "PHValue"], list[Union[dict, "PHValue"]]]] = empty_list() has_mixing_speed: Optional[Union[Union[dict, "AngularVelocity"], list[Union[dict, "AngularVelocity"]]]] = empty_list() has_mixing_duration: Optional[Union[dict, "Duration"]] = None @@ -4314,9 +4315,9 @@ def __post_init__(self, *_: str, **kwargs: Any): self._normalize_inlined_as_list(slot_name="precipitating_agent", slot_type=ChemicalEntity, key_name="id", keyed=True) - if not isinstance(self.has_concentration, list): - self.has_concentration = [self.has_concentration] if self.has_concentration is not None else [] - self.has_concentration = [v if isinstance(v, Concentration) else Concentration(**as_dict(v)) for v in self.has_concentration] + if not isinstance(self.precipitating_concentration, list): + self.precipitating_concentration = [self.precipitating_concentration] if self.precipitating_concentration is not None else [] + self.precipitating_concentration = [v if isinstance(v, Concentration) else Concentration(**as_dict(v)) for v in self.precipitating_concentration] if not isinstance(self.has_ph_value, list): self.has_ph_value = [self.has_ph_value] if self.has_ph_value is not None else [] @@ -9979,7 +9980,7 @@ class slots: slots.catalyst_support = Slot(uri=VOC4CAT['0008104'], name="catalyst_support", curie=VOC4CAT.curie('0008104'), model_uri=COREMETA4CAT.catalyst_support, domain=None, range=Optional[Union[str, list[str]]]) -slots.precursor_quantity = Slot(uri=COREMETA4CAT.precursor_quantity, name="precursor_quantity", curie=COREMETA4CAT.curie('precursor_quantity'), +slots.precursor_quantity = Slot(uri=VOC4CAT['0008118'], name="precursor_quantity", curie=VOC4CAT.curie('0008118'), model_uri=COREMETA4CAT.precursor_quantity, domain=None, range=Optional[Union[Union[dict, Mass], list[Union[dict, Mass]]]]) slots.impregnation_type = Slot(uri=VOC4CAT['0008119'], name="impregnation_type", curie=VOC4CAT.curie('0008119'), @@ -9994,6 +9995,9 @@ class slots: slots.precipitating_agent = Slot(uri=VOC4CAT['0008203'], name="precipitating_agent", curie=VOC4CAT.curie('0008203'), model_uri=COREMETA4CAT.precipitating_agent, domain=None, range=Optional[Union[dict[Union[str, ChemicalEntityId], Union[dict, ChemicalEntity]], list[Union[dict, ChemicalEntity]]]]) +slots.precipitating_concentration = Slot(uri=VOC4CAT['0008125'], name="precipitating_concentration", curie=VOC4CAT.curie('0008125'), + model_uri=COREMETA4CAT.precipitating_concentration, domain=None, range=Optional[Union[Union[dict, Concentration], list[Union[dict, Concentration]]]]) + slots.has_mixing_speed = Slot(uri=SIO['000008'], name="has_mixing_speed", curie=SIO.curie('000008'), model_uri=COREMETA4CAT.has_mixing_speed, domain=None, range=Optional[Union[Union[dict, AngularVelocity], list[Union[dict, AngularVelocity]]]]) diff --git a/src/coremeta4cat/datamodel/coremeta4cat_pydantic.py b/src/coremeta4cat/datamodel/coremeta4cat_pydantic.py index 1203bef4d..94c38df94 100644 --- a/src/coremeta4cat/datamodel/coremeta4cat_pydantic.py +++ b/src/coremeta4cat/datamodel/coremeta4cat_pydantic.py @@ -97,7 +97,7 @@ def __contains__(self, key:str) -> bool: 'CatalysisDataset.\n' ' The catalysis research field is expressed via rdf_type ' '(ClassifierMixin,\n' - ' Pattern 3) using voc4cat terms — analogous to how ' + ' Pattern 3) using voc4cat terms � analogous to how ' 'NMRSpectroscopy uses\n' ' rdf_type: CHMO:0000613 to classify the measurement type.\n' '\n' @@ -171,24 +171,24 @@ def __contains__(self, key:str) -> bool: '\n' 'Full import hierarchy:\n' '```\n' - ' coremeta4cat.yaml (this file — aggregator + ' + ' coremeta4cat.yaml (this file � aggregator + ' 'CatalysisDataset entry point)\n' ' +-- coremeta4cat_common.yaml (shared slots, ' 'enums)\n' ' +-- chem_dcat_ap (SubstanceSample, ' - 'ChemicalSubstance, …)\n' + 'ChemicalSubstance, �)\n' ' +-- chemical_reaction_ap\n' ' +-- chemical_entities_ap\n' ' +-- material_entities_ap\n' ' +-- dcat_ap_plus ' '(DCAT-AP-PLUS base)\n' - ' +-- coremeta4cat_synthesis_ap (Step 3 — ' + ' +-- coremeta4cat_synthesis_ap (Step 3 � ' 'Synthesis, PreparationMethod, mixins)\n' - ' +-- coremeta4cat_characterization_ap (Step 4 — ' + ' +-- coremeta4cat_characterization_ap (Step 4 � ' 'Characterization, 24 techniques, mixins)\n' - ' +-- coremeta4cat_reaction_ap (Step 5 — Reaction, ' + ' +-- coremeta4cat_reaction_ap (Step 5 � Reaction, ' '8 Reactor subclasses)\n' - ' +-- coremeta4cat_simulation_ap (Step 6 — ' + ' +-- coremeta4cat_simulation_ap (Step 6 � ' 'Simulation, 4 methods, 12 properties, mixins)\n' '```', 'id': 'https://w3id.org/nfdi4cat/coremeta4cat', @@ -220,6 +220,8 @@ def __contains__(self, key:str) -> bool: 'prefix_reference': 'https://w3id.org/nfdi-de/dcat-ap-plus/'}, 'dcterms': {'prefix_prefix': 'dcterms', 'prefix_reference': 'http://purl.org/dc/terms/'}, + 'hdl': {'prefix_prefix': 'hdl', + 'prefix_reference': 'https://hdl.handle.net/'}, 'linkml': {'prefix_prefix': 'linkml', 'prefix_reference': 'https://w3id.org/linkml/'}, 'prov': {'prefix_prefix': 'prov', @@ -238,28 +240,28 @@ class CatalysisResearchFieldEnum(str, Enum): """ heterogeneous_catalysis = "heterogeneous_catalysis" """ - Heterogeneous catalysis — catalyst and reactants are in different phases. + Heterogeneous catalysis � catalyst and reactants are in different phases. """ homogeneous_catalysis = "homogeneous_catalysis" """ - Homogeneous catalysis — catalyst and reactants are in the same phase. + Homogeneous catalysis � catalyst and reactants are in the same phase. """ biocatalysis = "biocatalysis" """ - Biocatalysis — use of enzymes or whole cells as catalysts. + Biocatalysis � use of enzymes or whole cells as catalysts. """ electrocatalysis = "electrocatalysis" """ - Electrocatalysis — catalysis of electrochemical reactions. + Electrocatalysis � catalysis of electrochemical reactions. """ photocatalysis = "photocatalysis" """ - Photocatalysis — catalysis of a chemical reaction through the + Photocatalysis � catalysis of a chemical reaction through the absorption of sufficient light energy by a photocatalyst. """ hybrid_catalysis = "hybrid_catalysis" """ - Hybrid catalysis — combination of two or more catalytic approaches. + Hybrid catalysis � combination of two or more catalytic approaches. """ other = "other" """ @@ -273,15 +275,15 @@ class ImpregnationTypeEnum(str, Enum): """ wet_impregnation = "wet_impregnation" """ - Wet impregnation — excess solution is used to impregnate the support. + Wet impregnation � excess solution is used to impregnate the support. """ dry_impregnation = "dry_impregnation" """ - Dry impregnation — solution volume equals the pore volume of the support. + Dry impregnation � solution volume equals the pore volume of the support. """ incipient_wetness = "incipient_wetness" """ - Incipient wetness impregnation — synonym for dry impregnation. + Incipient wetness impregnation � synonym for dry impregnation. """ other = "other" """ @@ -567,14 +569,10 @@ class PrecipitationMixin(ConfiguredBaseModel): 'is_a': 'carried_out_by', 'recommended': True, 'slot_uri': 'VOC4CAT:0008203'} }) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', - 'DynamicLightScattering', - 'ElectroSprayIonizationMassSpectrometry', - 'ChemicalSubstanceMixin'], - 'is_a': 'has_quantitative_attribute', + precipitating_concentration: Optional[list[Concentration]] = Field(default=[], description="""Concentration of the precipitating agent/solution used to induce precipitation.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin'], + 'is_a': 'has_concentration', 'recommended': True, - 'slot_uri': 'SIO:000008'} }) + 'slot_uri': 'VOC4CAT:0008125'} }) has_ph_value: Optional[list[PHValue]] = Field(default=[], description="""The slot to provide the PHValue of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', 'ChemicalSubstanceMixin'], 'is_a': 'has_quantitative_attribute', 'recommended': True, @@ -2325,7 +2323,7 @@ class Synthesis(CatalysisDataGeneratingActivity): 'is_a': 'has_qualitative_attribute', 'recommended': True, 'slot_uri': 'coremeta4cat:catalyst_measured_properties'} }) - storage_conditions: Optional[list[str]] = Field(default=[], description="""Conditions under which the catalyst is stored (e.g. inert atmosphere, 4°C).""", json_schema_extra = { "linkml_meta": {'domain_of': ['Synthesis'], + storage_conditions: Optional[list[str]] = Field(default=[], description="""Conditions under which the catalyst is stored (e.g. inert atmosphere, 4�C).""", json_schema_extra = { "linkml_meta": {'domain_of': ['Synthesis'], 'is_a': 'has_qualitative_attribute', 'recommended': True, 'slot_uri': 'VOC4CAT:0008105'} }) @@ -2519,7 +2517,7 @@ class Characterization(CatalysisDataGeneratingActivity): The specific technique type is expressed via rdf_type using an ontology term (e.g. CHMO:0000158 for powder XRD, CHMO:0000404 for XPS), - following DCAT-AP-PLUS Pattern 3 — exactly as NMRSpectroscopy uses + following DCAT-AP-PLUS Pattern 3 � exactly as NMRSpectroscopy uses rdf_type: CHMO:0000613. """ linkml_meta: ClassVar[LinkMLMeta] = LinkMLMeta({'class_uri': 'OBI:0000070', @@ -5134,7 +5132,7 @@ class CatalyticReaction(ChemicalReaction): temperature, pressure, yield, reaction steps) from ChemicalReaction and adds catalysis-specific operating-condition slots. - Reaction is NOT a DataGeneratingActivity — it is the catalytic process + Reaction is NOT a DataGeneratingActivity � it is the catalytic process being observed, not the process that generates the dataset. A CatalysisDataset is linked to the Reaction it is about via is_about_activity. @@ -5197,7 +5195,27 @@ class CatalyticReaction(ChemicalReaction): 'an ontology term (e.g. ' 'VOC4CAT:0007010\n' 'for a specific reaction type, or ' - 'a ChemO/RXNO term).', + 'a ChemO/RXNO term).\n' + '\n' + 'This is the sole reaction-type ' + 'classification mechanism ' + '(DCAT-AP-PLUS\n' + 'Pattern 3) -- deliberately not ' + 'duplicated by a dedicated ' + 'has_reaction_type\n' + 'slot + ReactionType class ' + 'hierarchy (cf. PR #118, since ' + 'superseded here).\n' + 'Kept `recommended` rather than ' + '`required` for the same reason ' + 'as\n' + 'catalyst_type below: see ' + 'nfdi4cat/CoreMeta4Cat#117 for the ' + 'cardinality\n' + 'discussion and ' + 'nfdi4cat/CoreMeta4Cat#116 for the ' + 'classification-mechanism\n' + 'discussion.', 'name': 'rdf_type', 'recommended': True}, 'used_reactor': {'description': 'The reactor in which the ' @@ -5220,7 +5238,23 @@ class CatalyticReaction(ChemicalReaction): 'slot_uri': 'coremeta4cat:catalyst_quantity'} }) catalyst_type: Optional[list[CatalysisResearchFieldEnum]] = Field(default=[], description="""The catalytic regime of the reaction (e.g. heterogeneous, homogeneous, biocatalysis, electrocatalysis, photocatalysis). For the physical -form/presentation of the catalyst itself, use catalyst_form instead.""", json_schema_extra = { "linkml_meta": {'domain_of': ['CatalyticReaction'], +form/presentation of the catalyst itself, use catalyst_form instead. + +Deliberately kept `recommended` rather than `required` (see nfdi4cat/ +CoreMeta4Cat#117): classification here can be genuinely disputed or +not yet covered by CatalysisResearchFieldEnum for a novel catalyst, +and forcing a value would push researchers into a premature or +contested classification rather than leaving the field unset until +consensus/vocabulary catches up. Open for discussion in a follow-up +issue if a different tradeoff is wanted. See also nfdi4cat/ +CoreMeta4Cat#116 on whether this two-slot design (catalyst_type + +catalyst_form) or PR #118's CatalystType class hierarchy should be +the long-term mechanism -- kept as two enums here because the +VOC4CAT terms show CatalystType conflates the regime axis +(Heterogeneous/Homogeneous/Bio/Electro/Photo) with the physical-form +axis (ThinFilm/Bulk/Powdered/DepositedSample/Supported -- identical +VOC4CAT ids to catalyst_form's permissible values), which are +independent and often both apply to the same catalyst at once.""", json_schema_extra = { "linkml_meta": {'domain_of': ['CatalyticReaction'], 'recommended': True, 'slot_uri': 'VOC4CAT:0007014'} }) catalyst_form: Optional[list[CatalystFormEnum]] = Field(default=[], description="""The physical form or presentation of the catalyst as loaded into the @@ -5466,7 +5500,15 @@ class CatalyticReaction(ChemicalReaction): type: Optional[DefinedTerm] = Field(default=None, description="""This slot is described in more detail within the class in which it is used.""", json_schema_extra = { "linkml_meta": {'domain_of': ['Agent', 'ClassifierMixin', 'Dataset', 'LicenseDocument'], 'slot_uri': 'dcterms:type'} }) rdf_type: Optional[DefinedTerm] = Field(default=None, description="""The type of catalytic reaction as an ontology term (e.g. VOC4CAT:0007010 -for a specific reaction type, or a ChemO/RXNO term).""", json_schema_extra = { "linkml_meta": {'domain_of': ['ClassifierMixin'], +for a specific reaction type, or a ChemO/RXNO term). + +This is the sole reaction-type classification mechanism (DCAT-AP-PLUS +Pattern 3) -- deliberately not duplicated by a dedicated has_reaction_type +slot + ReactionType class hierarchy (cf. PR #118, since superseded here). +Kept `recommended` rather than `required` for the same reason as +catalyst_type below: see nfdi4cat/CoreMeta4Cat#117 for the cardinality +discussion and nfdi4cat/CoreMeta4Cat#116 for the classification-mechanism +discussion.""", json_schema_extra = { "linkml_meta": {'domain_of': ['ClassifierMixin'], 'in_subset': ['domain_agnostic_core'], 'recommended': True, 'slot_uri': 'rdf:type'} }) @@ -6006,7 +6048,7 @@ class CatalysisPlan(Plan): class PreparationMethod(CatalysisPlan): """ An abstract Plan describing the protocol used to prepare a catalyst. - Concrete subclasses (Impregnation, CoPrecipitation, …) specify the + Concrete subclasses (Impregnation, CoPrecipitation, �) specify the method-specific parameters. Linked from Synthesis via realized_plan. The specific preparation method type should additionally be expressed @@ -6282,14 +6324,10 @@ class CoPrecipitation(PreparationMethod, PrecipitationMixin, CalcinationMixin, D 'is_a': 'carried_out_by', 'recommended': True, 'slot_uri': 'VOC4CAT:0008203'} }) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', - 'DynamicLightScattering', - 'ElectroSprayIonizationMassSpectrometry', - 'ChemicalSubstanceMixin'], - 'is_a': 'has_quantitative_attribute', + precipitating_concentration: Optional[list[Concentration]] = Field(default=[], description="""Concentration of the precipitating agent/solution used to induce precipitation.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin'], + 'is_a': 'has_concentration', 'recommended': True, - 'slot_uri': 'SIO:000008'} }) + 'slot_uri': 'VOC4CAT:0008125'} }) has_ph_value: Optional[list[PHValue]] = Field(default=[], description="""The slot to provide the PHValue of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', 'ChemicalSubstanceMixin'], 'is_a': 'has_quantitative_attribute', 'recommended': True, @@ -7194,14 +7232,10 @@ class DepositionPrecipitation(PreparationMethod, PrecipitationMixin, Calcination 'is_a': 'carried_out_by', 'recommended': True, 'slot_uri': 'VOC4CAT:0008203'} }) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', - 'DynamicLightScattering', - 'ElectroSprayIonizationMassSpectrometry', - 'ChemicalSubstanceMixin'], - 'is_a': 'has_quantitative_attribute', + precipitating_concentration: Optional[list[Concentration]] = Field(default=[], description="""Concentration of the precipitating agent/solution used to induce precipitation.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin'], + 'is_a': 'has_concentration', 'recommended': True, - 'slot_uri': 'SIO:000008'} }) + 'slot_uri': 'VOC4CAT:0008125'} }) has_ph_value: Optional[list[PHValue]] = Field(default=[], description="""The slot to provide the PHValue of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', 'ChemicalSubstanceMixin'], 'is_a': 'has_quantitative_attribute', 'recommended': True, @@ -11054,8 +11088,7 @@ class UVVisSpectroscopy(CharacterizationTechnique): 'is_a': 'carried_out_by', 'recommended': True, 'slot_uri': 'VOC4CAT:0007246'} }) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -11832,8 +11865,7 @@ class DynamicLightScattering(CharacterizationTechnique): 'is_a': 'carried_out_by', 'recommended': True, 'slot_uri': 'VOC4CAT:0007246'} }) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -12019,8 +12051,7 @@ class ElectroSprayIonizationMassSpectrometry(CharacterizationTechnique, MassRang 'is_a': 'carried_out_by', 'recommended': True, 'slot_uri': 'coremeta4cat:carrier_gas'} }) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -13032,7 +13063,7 @@ class CalcinationGaseousEnvironment(Atmosphere): class HeatingProcedure(QualitativeAttribute): """ A qualitative descriptor of the thermal programme or heating procedure - applied (e.g. \"isothermal\", \"ramp 5 °C/min to 500 °C, dwell 2 h\"). + applied (e.g. \"isothermal\", \"ramp 5 �C/min to 500 �C, dwell 2 h\"). """ linkml_meta: ClassVar[LinkMLMeta] = LinkMLMeta({'class_uri': 'coremeta4cat:HeatingProcedure', 'from_schema': 'https://w3id.org/nfdi4cat/coremeta4cat/common/'}) @@ -13128,7 +13159,7 @@ class HeatingProcedure(QualitativeAttribute): class SamplePretreatment(QualitativeAttribute): """ A qualitative descriptor of the pre-treatment applied to a sample - before a process or measurement (e.g. \"reduction at 300 °C\", \"outgassing\"). + before a process or measurement (e.g. \"reduction at 300 �C\", \"outgassing\"). """ linkml_meta: ClassVar[LinkMLMeta] = LinkMLMeta({'class_uri': 'VOC4CAT:0000122', 'from_schema': 'https://w3id.org/nfdi4cat/coremeta4cat/common/'}) @@ -18915,7 +18946,7 @@ class ChemicalReactor(Reactor): instruments (Device) from reaction vessels (Reactor). ChemicalReactor further specializes chemdcat-ap's generic Reactor for catalysis use cases. - Concrete subclasses (FixedBedReactor, CSTR, PlugFlowReactor, …) specify + Concrete subclasses (FixedBedReactor, CSTR, PlugFlowReactor, �) specify reactor geometry and operating mode. Linked from Reaction via used_reactor (restricted to range: ChemicalReactor). """ @@ -19279,7 +19310,7 @@ class ElectrochemicalReactor(ChemicalReactor): class CSTR(ChemicalReactor): """ - Continuous stirred tank reactor (CSTR) — a well-mixed, continuous-flow + Continuous stirred tank reactor (CSTR) � a well-mixed, continuous-flow reactor operating at steady state. """ linkml_meta: ClassVar[LinkMLMeta] = LinkMLMeta({'class_uri': 'VOC4CAT:0007019', @@ -19474,7 +19505,7 @@ class CSTR(ChemicalReactor): class PlugFlowReactor(ChemicalReactor): """ - Plug flow reactor (PFR) — a tubular reactor in which reactant composition + Plug flow reactor (PFR) � a tubular reactor in which reactant composition varies along the axis with no axial mixing. """ linkml_meta: ClassVar[LinkMLMeta] = LinkMLMeta({'class_uri': 'VOC4CAT:0007102', @@ -19659,7 +19690,7 @@ class PlugFlowReactor(ChemicalReactor): class Autoclave(ChemicalReactor): """ - Autoclave reactor — a sealed pressure vessel for batch reactions at + Autoclave reactor � a sealed pressure vessel for batch reactions at elevated temperature and/or pressure. """ linkml_meta: ClassVar[LinkMLMeta] = LinkMLMeta({'class_uri': 'NCIT:C93052', @@ -19845,7 +19876,7 @@ class Autoclave(ChemicalReactor): class SlurryReactor(ChemicalReactor): """ - Slurry reactor — a three-phase reactor in which catalyst particles are + Slurry reactor � a three-phase reactor in which catalyst particles are suspended in a liquid phase through which gas is bubbled. """ linkml_meta: ClassVar[LinkMLMeta] = LinkMLMeta({'class_uri': 'coremeta4cat:SlurryReactor', @@ -20032,7 +20063,7 @@ class SlurryReactor(ChemicalReactor): class Microreactor(ChemicalReactor): """ - Microreactor — a miniaturised flow reactor with characteristic dimensions + Microreactor � a miniaturised flow reactor with characteristic dimensions in the sub-millimetre range, enabling precise thermal control and rapid screening. """ @@ -20209,7 +20240,7 @@ class Microreactor(ChemicalReactor): class FixedBedReactor(ChemicalReactor): """ - Fixed bed reactor — a tubular reactor packed with a stationary catalyst bed. + Fixed bed reactor � a tubular reactor packed with a stationary catalyst bed. The most common reactor type in heterogeneous catalysis testing. """ linkml_meta: ClassVar[LinkMLMeta] = LinkMLMeta({'class_uri': 'coremeta4cat:FixedBedReactor', @@ -20398,7 +20429,7 @@ class FixedBedReactor(ChemicalReactor): class FluidizedBedReactor(ChemicalReactor): """ - Fluidized bed reactor — a reactor in which the catalyst particles are + Fluidized bed reactor � a reactor in which the catalyst particles are suspended in an upward-flowing gas or liquid stream. """ linkml_meta: ClassVar[LinkMLMeta] = LinkMLMeta({'class_uri': 'coremeta4cat:FluidizedBedReactor', @@ -20585,8 +20616,7 @@ class ChemicalSubstanceMixin(MaterialisticMixin): 'from_schema': 'https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/entity/', 'mixin': True}) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -20669,8 +20699,7 @@ class DissolvingSubstance(ChemicalSubstanceMixin, AgenticEntity): 'is_a': 'has_quantitative_attribute', 'recommended': True, 'slot_uri': 'SIO:000008'} }) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -20864,8 +20893,7 @@ class Catalyst(ChemicalSubstanceMixin, AgenticEntity): 'is_a': 'has_quantitative_attribute', 'recommended': True, 'slot_uri': 'SIO:000008'} }) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -21053,8 +21081,7 @@ class PolymerMixin(ChemicalSubstanceMixin): 'from_schema': 'https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/entity/', 'mixin': True}) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -21312,8 +21339,7 @@ class StartingMaterial(MaterialEntity, ChemicalSubstanceMixin): 'is_a': 'has_quantitative_attribute', 'recommended': True, 'slot_uri': 'SIO:000008'} }) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -21508,8 +21534,7 @@ class Reagent(MaterialEntity, ChemicalSubstanceMixin): 'is_a': 'has_quantitative_attribute', 'recommended': True, 'slot_uri': 'SIO:000008'} }) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -21699,8 +21724,7 @@ class ChemicalProduct(MaterialEntity, ChemicalSubstanceMixin): 'from_schema': 'https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/reaction/', 'mixins': ['ChemicalSubstanceMixin']}) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -22068,8 +22092,7 @@ class Precursor(MaterialSample): linkml_meta: ClassVar[LinkMLMeta] = LinkMLMeta({'class_uri': 'VOC4CAT:0007794', 'from_schema': 'https://w3id.org/nfdi4cat/coremeta4cat/synthesis/', 'slot_usage': {'precursor_quantity': {'name': 'precursor_quantity', - 'required': True, - 'slot_uri': 'VOC4CAT:0008118'}}}) + 'required': True}}}) precursor_quantity: list[Mass] = Field(default=..., description="""Quantity of precursor used in synthesis.""", json_schema_extra = { "linkml_meta": {'domain_of': ['Precursor'], 'is_a': 'has_mass', @@ -22430,8 +22453,7 @@ class SubstanceSample(MaterialSample, ChemicalSubstanceMixin): 'from_schema': 'https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/entity/', 'mixins': ['ChemicalSubstanceMixin']}) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -22626,8 +22648,7 @@ class PolymerSample(SubstanceSample, PolymerMixin): 'todos': ['Find a better mapping, as it is currently mapped to same ontology ' 'class as its parent.']}) - has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PrecipitationMixin', - 'UVVisSpectroscopy', + has_concentration: Optional[list[Concentration]] = Field(default=[], description="""The slot to provide the Concentration of a ChemicalSubstance.""", json_schema_extra = { "linkml_meta": {'domain_of': ['UVVisSpectroscopy', 'DynamicLightScattering', 'ElectroSprayIonizationMassSpectrometry', 'ChemicalSubstanceMixin'], @@ -24660,7 +24681,7 @@ class SimulationMethod(CatalysisPlan): class DFT(SimulationMethod): """ - Density functional theory — a quantum mechanical method for calculating + Density functional theory � a quantum mechanical method for calculating the electronic structure of atoms, molecules, and periodic solids. The most widely used ab initio method in computational catalysis. """ @@ -24795,7 +24816,7 @@ class DFT(SimulationMethod): class MolecularDynamics(SimulationMethod): """ - Molecular dynamics simulation — a method for computing the time evolution + Molecular dynamics simulation � a method for computing the time evolution of a system of interacting particles by integrating the equations of motion. Used to study diffusion, reaction kinetics, and thermal properties. """ @@ -24924,7 +24945,7 @@ class MolecularDynamics(SimulationMethod): class Microkinetics(SimulationMethod): """ - Microkinetic modelling — a mean-field kinetic approach that integrates + Microkinetic modelling � a mean-field kinetic approach that integrates elementary reaction steps and their rate constants to predict catalytic activity and selectivity under reaction conditions. """ @@ -25073,7 +25094,7 @@ class Microkinetics(SimulationMethod): class MonteCarlo(SimulationMethod): """ - Monte Carlo simulation — a stochastic method that samples configuration + Monte Carlo simulation � a stochastic method that samples configuration space using random moves accepted or rejected according to a statistical criterion (e.g. Metropolis). Used for adsorption isotherms, phase diagrams, and lattice-based kinetics. diff --git a/src/coremeta4cat/schema/coremeta4cat.yaml b/src/coremeta4cat/schema/coremeta4cat.yaml index a7c2c4da0..5a53ef07f 100644 --- a/src/coremeta4cat/schema/coremeta4cat.yaml +++ b/src/coremeta4cat/schema/coremeta4cat.yaml @@ -91,6 +91,17 @@ prefixes: OBI: http://purl.obolibrary.org/obo/OBI_ SIO: http://semanticscience.org/resource/SIO_ NCIT: http://purl.obolibrary.org/obo/NCIT_ + CHMO: http://purl.obolibrary.org/obo/CHMO_ + ENM: http://purl.enanomapper.org/onto/ + CHEBI: http://purl.obolibrary.org/obo/CHEBI_ + RO: http://purl.obolibrary.org/obo/RO_ + RXNO: http://purl.obolibrary.org/obo/RXNO_ + qudt: http://qudt.org/schema/qudt/ + schema: http://schema.org/ + skos: http://www.w3.org/2004/02/skos/core# + foaf: http://xmlns.com/foaf/0.1/ + adms: http://www.w3.org/ns/adms# + hdl: https://hdl.handle.net/ default_prefix: coremeta4cat default_range: string diff --git a/tests/data/valid/CatalysisDataset-002.yaml b/tests/data/valid/CatalysisDataset-002.yaml index 585d4df40..065c1c1ae 100644 --- a/tests/data/valid/CatalysisDataset-002.yaml +++ b/tests/data/valid/CatalysisDataset-002.yaml @@ -142,7 +142,7 @@ is_about_activity: catalyst_quantity: - value: 0.2 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: g + unit: https://qudt.org/vocab/unit/GM catalyst_type: - "heterogeneous_catalysis" catalyst_form: diff --git a/tests/data/valid/CatalysisDataset-2d6m-exeb.yaml b/tests/data/valid/CatalysisDataset-2d6m-exeb.yaml index 80fcf8a6c..ad07bace9 100644 --- a/tests/data/valid/CatalysisDataset-2d6m-exeb.yaml +++ b/tests/data/valid/CatalysisDataset-2d6m-exeb.yaml @@ -101,19 +101,19 @@ is_about_activity: has_quantitative_attribute: - value: 20.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp2_metadata.json: catalyst.metal_loading)' - value: 630.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp2_metadata.json: catalyst.particles_mean_diameter)' - value: 14.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp2_metadata.json: catalyst.specific_surface_area)' - value: 0.5 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp2_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp3 title: 20 wt% Ni/Al2O3 (Exp3) @@ -121,19 +121,19 @@ is_about_activity: has_quantitative_attribute: - value: 20.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp3_metadata.json: catalyst.metal_loading)' - value: 375.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp3_metadata.json: catalyst.particles_mean_diameter)' - value: 3.56 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp3_metadata.json: catalyst.specific_surface_area)' - value: 0.2 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp3_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp4 title: 10 wt% Ni/SiO2 (Exp4) @@ -141,19 +141,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp4_metadata.json: catalyst.metal_loading)' - value: 265.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp4_metadata.json: catalyst.particles_mean_diameter)' - value: 2.81 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp4_metadata.json: catalyst.specific_surface_area)' - value: 0.05 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp4_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp12 title: 10 wt% Ni/ZrO2 (Exp12) @@ -161,19 +161,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp12_metadata.json: catalyst.metal_loading)' - value: 265.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp12_metadata.json: catalyst.particles_mean_diameter)' - value: 3.06 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp12_metadata.json: catalyst.specific_surface_area)' - value: 0.05 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp12_metadata.json: catalyst.mass)' used_reactant: - id: coremeta4cat:REAC_2d6m-exeb_CO @@ -184,7 +184,7 @@ is_about_activity: has_concentration: - value: 1.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed CO mole fraction ranges 1-25% across the 4 runs (Exp2, Exp3, Exp4, Exp12 inlet.mole_fractions.CO) - id: coremeta4cat:REAC_2d6m-exeb_H2 title: hydrogen @@ -194,7 +194,7 @@ is_about_activity: has_concentration: - value: 50.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed H2 mole fraction ranges 50-75% across the 4 runs used_reactor: - id: coremeta4cat:REAC_2d6m-exeb_CO_reactor @@ -246,19 +246,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp7_metadata.json: catalyst.metal_loading)' - value: 335.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp7_metadata.json: catalyst.particles_mean_diameter)' - value: 4.55 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp7_metadata.json: catalyst.specific_surface_area)' - value: 1.2 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp7_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp8 title: 20 wt% Ni/Al2O3 (Exp8) @@ -266,19 +266,19 @@ is_about_activity: has_quantitative_attribute: - value: 20.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp8_metadata.json: catalyst.metal_loading)' - value: 375.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp8_metadata.json: catalyst.particles_mean_diameter)' - value: 3.56 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp8_metadata.json: catalyst.specific_surface_area)' - value: 0.2 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp8_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp9 title: 40.8 wt% Ni/Al2O3 (Exp9) @@ -288,19 +288,19 @@ is_about_activity: has_quantitative_attribute: - value: 40.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp9_metadata.json: catalyst.metal_loading)' - value: 175.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp9_metadata.json: catalyst.particles_mean_diameter)' - value: 8.28 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp9_metadata.json: catalyst.specific_surface_area)' - value: 0.025 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp9_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp13 title: 10 wt% Ni/ZrO2 (Exp13) @@ -308,19 +308,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp13_metadata.json: catalyst.metal_loading)' - value: 265.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp13_metadata.json: catalyst.particles_mean_diameter)' - value: 3.06 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp13_metadata.json: catalyst.specific_surface_area)' - value: 0.05 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp13_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp14 title: 10 wt% Ni/SiO2 (Exp14) @@ -328,19 +328,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp14_metadata.json: catalyst.metal_loading)' - value: 265.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp14_metadata.json: catalyst.particles_mean_diameter)' - value: 2.81 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp14_metadata.json: catalyst.specific_surface_area)' - value: 0.05 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp14_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp15 title: 20 wt% Ni/Al2O3 (Exp15) @@ -348,15 +348,15 @@ is_about_activity: has_quantitative_attribute: - value: 20.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp15_metadata.json: catalyst.metal_loading)' - value: 750.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp15_metadata.json: catalyst.particles_mean_diameter)' - value: 1.76 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp15_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp16 title: 15 wt% Ni/Al2O3 (Exp16) @@ -364,19 +364,19 @@ is_about_activity: has_quantitative_attribute: - value: 15.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp16_metadata.json: catalyst.metal_loading)' - value: 630.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp16_metadata.json: catalyst.particles_mean_diameter)' - value: 8.72 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp16_metadata.json: catalyst.specific_surface_area)' - value: 0.3 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp16_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp17 title: 10 wt% Ni/MgAl2O4 (Exp17) @@ -384,19 +384,19 @@ is_about_activity: has_quantitative_attribute: - value: 10.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp17_metadata.json: catalyst.metal_loading)' - value: 335.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp17_metadata.json: catalyst.particles_mean_diameter)' - value: 3.84 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp17_metadata.json: catalyst.specific_surface_area)' - value: 1.2 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp17_metadata.json: catalyst.mass)' used_reactant: - id: coremeta4cat:REAC_2d6m-exeb_CO2 @@ -407,7 +407,7 @@ is_about_activity: has_concentration: - value: 1.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed CO2 mole fraction ranges 1-22.2% across the 8 runs (inlet.mole_fractions.CO2) - id: coremeta4cat:REAC_2d6m-exeb_H2_CO2series title: hydrogen @@ -417,7 +417,7 @@ is_about_activity: has_concentration: - value: 5.1 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed H2 mole fraction ranges 5.1-77.8% across the 8 runs used_reactor: - id: coremeta4cat:REAC_2d6m-exeb_CO2_reactor @@ -468,19 +468,19 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp11_metadata.json: catalyst.metal_loading)' - value: 220.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp11_metadata.json: catalyst.particles_mean_diameter)' - value: 1.826 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp11_metadata.json: catalyst.specific_surface_area)' - value: 0.15 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp11_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp18 title: 5 wt% Ni/SiO2 (Exp18) @@ -488,19 +488,19 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp18_metadata.json: catalyst.metal_loading)' - value: 3000.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp18_metadata.json: catalyst.particles_mean_diameter)' - value: 1.1 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp18_metadata.json: catalyst.specific_surface_area)' - value: 0.18 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp18_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp19 title: 5 wt% Ni/TiO2 (Exp19) @@ -508,19 +508,19 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp19_metadata.json: catalyst.metal_loading)' - value: 630.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp19_metadata.json: catalyst.particles_mean_diameter)' - value: 14.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp19_metadata.json: catalyst.specific_surface_area)' - value: 0.15 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp19_metadata.json: catalyst.mass)' - id: coremeta4cat:CAT_2d6m-exeb_Exp20 title: 5 wt% Ni/Al2O3 (Exp20) @@ -528,19 +528,19 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: 'Ni loading (Exp20_metadata.json: catalyst.metal_loading)' - value: 220.0 has_quantity_type: http://qudt.org/vocab/quantitykind/Length - unit: MicroM + unit: https://qudt.org/vocab/unit/MicroM description: 'Particle diameter (Exp20_metadata.json: catalyst.particles_mean_diameter)' - value: 0.897 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: 'BET specific surface area (Exp20_metadata.json: catalyst.specific_surface_area)' - value: 0.15 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: 'Catalyst bed mass (Exp20_metadata.json: catalyst.mass)' used_reactant: - id: coremeta4cat:REAC_2d6m-exeb_CO_mixed @@ -551,7 +551,7 @@ is_about_activity: has_concentration: - value: 0.6 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed CO mole fraction; 0.6% in 3 of 4 runs, 6% in Exp18 - id: coremeta4cat:REAC_2d6m-exeb_CO2_mixed title: carbon dioxide @@ -561,7 +561,7 @@ is_about_activity: has_concentration: - value: 6.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed CO2 mole fraction ranges 6-17% across the 4 runs - id: coremeta4cat:REAC_2d6m-exeb_H2_mixed title: hydrogen @@ -571,7 +571,7 @@ is_about_activity: has_concentration: - value: 57.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Feed H2 mole fraction ranges 57-88% across the 4 runs used_reactor: - id: coremeta4cat:REAC_2d6m-exeb_mixed_reactor diff --git a/tests/data/valid/CatalysisDataset-32x1-99x6.yaml b/tests/data/valid/CatalysisDataset-32x1-99x6.yaml index 79734b29e..28edac405 100644 --- a/tests/data/valid/CatalysisDataset-32x1-99x6.yaml +++ b/tests/data/valid/CatalysisDataset-32x1-99x6.yaml @@ -314,7 +314,7 @@ is_about_activity: has_quantitative_attribute: - value: 119.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P title: Pd/1P/Al2O3 (nominal 1 wt% P) @@ -323,15 +323,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 0.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 118.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P title: Pd/2P/Al2O3 (nominal 2 wt% P) @@ -340,15 +340,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 116.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P title: Pd/3P/Al2O3 (nominal 3 wt% P) @@ -357,15 +357,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 2.5 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 105.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P title: Pd/4P/Al2O3 (nominal 4 wt% P) @@ -374,15 +374,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 3.7 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 112.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P title: Pd/5P/Al2O3 (nominal 5 wt% P) @@ -391,15 +391,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.9 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 4.6 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 108.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) used_reactant: - id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate @@ -467,7 +467,7 @@ is_about_activity: has_quantitative_attribute: - value: 126.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P title: Pd/1P/SiO2 (nominal 1 wt% P) @@ -476,15 +476,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 1.1 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 118.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P title: Pd/3P/SiO2 (nominal 3 wt% P) @@ -493,15 +493,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 2.6 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 98.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P title: Pd/5P/SiO2 (nominal 5 wt% P) @@ -510,15 +510,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 4.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 72.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) used_reactant: - id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate @@ -584,15 +584,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 0.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 118.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P title: Pd/3P/Al2O3 (nominal 3 wt% P) @@ -601,15 +601,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 2.5 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 105.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P title: Pd/5P/Al2O3 (nominal 5 wt% P) @@ -618,15 +618,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.9 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 4.6 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 108.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) used_reactant: - id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate @@ -692,15 +692,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 1.1 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 118.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P title: Pd/3P/SiO2 (nominal 3 wt% P) @@ -709,15 +709,15 @@ is_about_activity: has_quantitative_attribute: - value: 1.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 2.6 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 98.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P title: Pd/5P/SiO2 (nominal 5 wt% P) @@ -726,15 +726,15 @@ is_about_activity: has_quantitative_attribute: - value: 2.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured Pd loading (icp_results.txt) - value: 4.8 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: ICP-AES measured P loading (icp_results.txt) - value: 72.0 has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea - unit: M2-PER-GM + unit: https://qudt.org/vocab/unit/M2-PER-GM description: BET specific surface area (bet_results.txt) used_reactant: - id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate diff --git a/tests/data/valid/CatalysisDataset-arp5-s69r.yaml b/tests/data/valid/CatalysisDataset-arp5-s69r.yaml index 1245e9488..f6593e85d 100644 --- a/tests/data/valid/CatalysisDataset-arp5-s69r.yaml +++ b/tests/data/valid/CatalysisDataset-arp5-s69r.yaml @@ -238,11 +238,11 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Pd loading (Overview Reaction Description-2.txt) - value: 0.01 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: Catalyst mass used per batch test used_reactant: - id: coremeta4cat:REAC_arp5-s69r_CO @@ -306,11 +306,11 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Pd loading (Overview Reaction Description-2.txt) - value: 0.01 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: Catalyst mass used per batch test - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt title: Pd/SiO2 (5 wt% Pd, internal code ARNE02) @@ -320,11 +320,11 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Pd loading (Overview Reaction Description-2.txt) - value: 0.01 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: Catalyst mass used per batch test used_reactant: - id: coremeta4cat:REAC_arp5-s69r_CO @@ -392,11 +392,11 @@ is_about_activity: has_quantitative_attribute: - value: 5.0 has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction - unit: PERCENT + unit: https://qudt.org/vocab/unit/PERCENT description: Pd loading (Overview Reaction Description-2.txt) - value: 0.01 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: GM + unit: https://qudt.org/vocab/unit/GM description: Catalyst mass used per batch test used_reactant: - id: coremeta4cat:REAC_arp5-s69r_CO diff --git a/tests/data/valid/CatalyticReaction-002.yaml b/tests/data/valid/CatalyticReaction-002.yaml index f6f4497e7..f45a24006 100644 --- a/tests/data/valid/CatalyticReaction-002.yaml +++ b/tests/data/valid/CatalyticReaction-002.yaml @@ -20,7 +20,7 @@ id: "coremeta4cat:REAC_002_DRM_NiCeO2" catalyst_quantity: - value: 0.2 has_quantity_type: http://qudt.org/vocab/quantitykind/Mass - unit: g + unit: https://qudt.org/vocab/unit/GM catalyst_type: - "heterogeneous_catalysis" catalyst_form: