Compare with pathways in Grabow paper

[rwest]

These are the pathways from figure 5 of https://pubs.acs.org/doi/full/10.1021/cs200055d
“Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation”
L. C. Grabow and M. Mavrikakis

Pathways.pdf

This issue will track the status of whether RMG can (or should) discover them.

Label	status
R3	Included (adsorption)
R10	unknown
R11
R12

[rwest]

Here's their full mechanism.
Reactions.pdf

[rwest]

Here is the mechanism in text form, transcribed by Cosmin (he'll send a Chemkin format version later)

Kinetics (scroll right to see it all)

====================================================================================================================
ID             Reaction                      Eint [eV] IS/FS.    ΔΕ [eV]    Ea [eV]      Stick coef/Pre-exp.   omega 
====================================================================================================================
R1     CO2      + *     -> CO2*                                  -0.08                            1
R2     H2       + 2*    -> 2H*                                   -0.29                            1
R3     CO       + *     -> CO*                                   -0.86                            1
R4     H2O      + *     -> H2O*                                  -0.21                            1
R5     HCOOH    + *     -> HCOOH*                                -0.22                            1
R6     CH2O     + *     -> CH2O*                                 -0.04                            1
R7     CH3OH    + *     -> CH3OH*                                -0.28                            1
R8     HCOOCH3  + *     -> HCOOCH3*                              -0.10                            1
R9     CO*      + O*    -> CO2*      + *       0.14/ 0.76        -1.12      0.65             1.195e12           0.44
R10    CO*      + OH*   -> COOH*     + *          0/ 0            0.14      0.56             4.667e11           0.36
R11    COOH*    + *     -> CO2*      + H*      0.00/ 0.11        -0.55      1.23             2.326e13           0.32
R12b   COOH*    + OH*   -> CO2*      + H2O*   -0.34/ 0.22        -0.76      0                1.000e13           0.00
R13    COOH*    + H*    -> HCOOH*    + *      -0.01/ 0.00        -0.59      0.73             6.793e13           0.35
R14    H2O*     + *     -> OH*       + H*      0.01/ 0.08         0.21      1.39             1.436e11           0.60
R15    OH*      + *     -> O*        + H*      0.06/ 0.88         0.72      1.68             2.193e13           0.88
R16    2OH*             -> H2O*      + O*      0.15/-0.16         0.51      0.61             1.675e12           0.65
R17    CO2*     + H*    -> HCOO*     + *       0.11/ 0.00        -0.25      0.87             3.658e13           0.31
R18    HCOO*    + H*    -> H2CO2*    + *       0.01/ 0.00         0.87      1.59             3.737e13           0.54
R19    HCOO*    + H*    -> HCOOH*    + *       0.01/ 0.00         0.23      0.91             1.302e14           0.50
R20    HCOOH*   + H*    -> CH3O2*    + *       0.06/ 0.02         0.10      1.04             6.244e14           0.45
R21    H2CO2*   + H*    -> CH3O2*    + *       0.12/ 0.01        -0.54      0.74             2.114e12           0.58
R22c   H2CO2*   + *     -> CH2O*     + O*      0.00/-0.19         0.91      0.91             1.000e13           1.0
R23c   CH3O2*   + *     -> CH2O*     + OH*     0.00/-0.05         0.74      0.74             1.000e13           1.0
R24    CH2O*    + H*    -> CH3O*     + *      -0.04/ 0.00        -1.02      0.24             1.815e13           0.37
R25    CH3O*    + H*    -> CH3OH*              0.06/ 0.00        -0.23      1.17             1.280e13           0.60
R26    CO*      + H*    -> HCO*      + *       0.08/ 0.00         0.78      0.99             9.240e12           0.61
R27    CO*      + H*    -> COH*      + *       0.08/ 0.00         1.15      2.26             1.118e13           0.42
R28    HCOO*    + *     -> HCO*      + O*      0.00/-0.05         2.18      2.36             2.570e12           0.56
R29    HCO*     + H*    -> HCOH*     + *       0.14/ 0.00         0.09      0.91             8.971e12           0.54
R30    HCO*     + H*    -> CH2O*     + *       0.00/ 0.02        -0.40      0.47             5.685e12           0.42
R31    CH2O*    + H*    -> CH2OH*    + *      -0.01/ 0.01        -0.06      0.82             9.518e14           0.58
R32    HCOH*    + H*    -> CH2OH*    + *       0.07/ 0.00        -0.55      0.47             3.698e12           0.40
R33    CH2OH*   + H*    -> CH3OH*    + *       0.01/ 0.07        -1.19      0.51             8.189e12           0.32
R34    HCOOH*   + *     -> HCO*      + OH*     0.00/-0.09         1.24      1.63             5.242e12           0.72
R35    HCOOH*   + *     -> HCOH*     + O*      0.00/ 0.15         2.04      2.50             4.828e11           0.70
R36    CH3O2*   + *     -> CH2OH*    + O*      0.02/ 0.00         1.39      2.01             5.485e13           0.67
R37    CO2*     + O*    -> CO3*      + *      -0.07/ 0.00         0.11      0.34             8.902e11           0.47
R38    CO3*     + H*    -> HCO3*     + *       0.10/ 0.52        -1.21      1.00             1.717e13           0.39
R39b   O*       + HCO*  -> OH*       + CO*    -0.10/ 0.17        -1.50      0                1.000e13           0.00
R40    OH*      + HCO*  -> H2O*      + CO*    -0.10/-0.08        -0.99      0.30             9.597e12           0.45
R41    HCOO*    + HCO*  -> HCOOH*    + CO*    -0.04/-0.05        -0.56      0.60             2.200e14           0.34
R42    HCOO*    + HCO*  -> H2CO2*    + CO*    -0.04/ 0.03         0.09      0.80             3.441e12           0.53
R43    HCOOH*   + HCO*  -> CH3O2*    + CO*    -0.11/-0.03        -0.68      0.42             5.340e11           0.42
R44b   CH2O*    + HCO*  -> CH3O*     + CO*    -0.04/-0.03        -1.81      0                1.000e13           0.00
R45    CH3O*    + HCO*  -> CH3OH*    + CO*    -0.05/-0.04        -1.02      0.38             1.934e12           0.54
R46d   CH3O*    + HCOO* -> HCOOCH3*  + O*     -0.10/-0.02         0.99      1.24             6.934e11           0.80
R47    CH3O*    + CH2O* -> H2COOCH3* + *      -0.12/ 0.02        -0.78      0.13             6.405e13           0.58
R48    HCOOCH3* + H*    -> H2COOCH3* + *       0.16/ 0.01         0.01      0.94             1.536e12           0.54
R49    2CH2O*           -> HCOOCH3*  + *      -0.28/ 0.00        -1.81      1.11             2.527e14           0.73

Species thermo

Species    ∆H0 [kJ/mol] S0 [J/mol/K]     A          B           C          D        E           F         G       H
H2           -3032.90    134.66       29.91936   -2.35028     1.54743   0.57934  -0.02578   -3041.82  171.35   -3032.90
CO          -57015.02    202.05       27.01916    0.39882    10.80028  -5.39747   0.11318  -57022.80  234.83  -57015.02
CO2         -99310.40    218.57       27.72336   48.60556   -28.93575   6.74397  -0.18280  -99321.19  237.82  -99310.40
H2O         -45229.41    189.11       28.05552   14.46211    -2.99413   1.07386   0.12203  -45237.98  219.56  -45229.41
CH2O        -60097.98    218.88        3.04758  101.92105   -56.26415  12.54532   0.62240  -60100.85  198.06  -60097.98
HCOOH      -102344.61    251.48       15.84489  143.98941  -105.96425  31.14424  -0.14154 -102355.33  231.37 -102344.61
CH3OH       -63234.62    241.84       10.49452  153.59317   -92.85784  24.06304   0.19502  -63243.14  213.77  -63234.62
HCOOCH3    -120355.88    290.69        0.11567  266.94426  -176.86514  47.09685   0.38750 -120365.01  220.88 -120355.88

Adsorbate thermo

Species    ∆H0 [kJ/mol] S0 [J/mol/K]     A          B           C         D        E           F         G       H
H*          -1531.30       1.73      11.33569   12.63472     5.60683  -6.93690 -0.91838   -1538.85281   6.38   -1531.80
O*         -42119.61      13.85      18.66427   18.08991   -19.15144   7.00167 -0.29627  -42128.91229  30.16  -42121.71
OH*        -43709.42      30.79      31.16300   30.48403   -33.39338  13.81303 -0.28834  -43724.94675  59.14  -43713.60
H2O*       -45242.45      72.60      31.50218   55.98915   -49.17565  18.64340  0.21065  -45253.22508  97.21  -45242.45
CO*        -57095.38      52.86      26.01212   44.22368   -36.26171  11.65813  0.28361  -57111.39862  74.24  -57102.93
CO2*       -99312.37      67.84      34.89269   65.42940   -47.83766  13.94892 -0.12010  -99325.69152  91.88  -99312.37
CO3*      -141424.64      71.92      50.45768   93.33982   -69.45108  18.73342 -0.94381 -141446.42048 102.79 -141424.64
HCO3*     -143053.16      79.30      32.21331  168.52782  -133.55600  39.90279 -0.45121 -143070.66652  71.09 -143053.16
HCO*       -58541.39      57.42      30.46590   63.30430   -39.70797   9.89931 -0.15730  -58562.97355  76.21  -58550.88
COH*       -58506.32      63.00      33.92065   66.00744   -52.46305  16.45180 -0.29905  -58519.93577  84.88  -58506.32
HCOH*      -60056.27      65.87      35.92435   80.14183   -42.57043   8.66872 -0.46508  -60081.62377  84.67  -60066.15
HCOO*     -100862.33      62.31      20.21109  133.71969   -96.20544  26.52968  0.00799 -100882.59268  50.99 -100871.45
H2CO2*    -102300.36      70.10      19.60526  171.60968  -124.55110  35.33535 -0.36767 -102322.12536  45.83 -102308.45
COOH*     -100781.30      64.81      42.03276   86.90417   -57.97981  14.68080 -0.65200 -100799.40198  88.57 -100781.30
HCOOH*    -102357.14      81.62      22.89629  154.92162  -106.80911  29.30562 -0.05589 -102383.95741  67.32 -102370.94
CH2O*      -60097.65      60.45      33.94654   78.52549   -39.69646   7.53698 -0.50265  -60122.30973  77.01  -60107.35
CH3O*      -61711.37      68.67       9.97873  156.88807   -98.16564  25.16016  0.29932  -61729.37780  39.80  -61721.25
CH2OH*     -61619.88      70.30      40.12136   94.75660   -47.33624   9.31632 -0.79088  -61649.94548  88.21  -61631.52
CH3O2*    -103865.64      75.54      20.12942  198.83174  -142.56348  40.85552 -0.26263 -103892.52228  45.13 -103877.98
CH3OH*     -63247.94      92.76      12.80521  181.34809  -115.33416  30.76361  0.30468  -63257.83803  60.76  -63247.94
HCOOCH3*  -120354.12     129.33       9.96557  278.66296  -184.88579  49.11710  0.37995 -120366.66345  68.24 -120354.12
CH2OOCH3* -121875.38     127.40       0.49307  332.64060  -222.49264  59.49041  0.40746 -121887.09554  40.49 -121875.38