Catalytic water-gas shift (WGS) reaction over rhodium

H2O
Evaluated on steady-state experimental measurements for water-gas shift (WGS)-, reverse water-gas shift (R-WGS) reaction and preferential oxidation of CO in stagnation flow reactor over Rh/Al2O3 catalyst at 873 - 1073K; experimentally measured species profiles in continuous flow reactor (473 - 1173K) with technical Rh/γ-Al2O3 monolith catalyst. Surface kinetics is thermodynamically consistent for a temperature range 273 - 1273K.
Reaction type
surface
Reactants
water
Version
1.1 (2014)
Reference
C. Karakaya, R. Otterstätter, L. Maier, O. Deutschmann, Kinetics of the water-gas shift reaction over Rh/Al2O3 catalyst, Appl. Catal. A: Gen. 470 (2014) 31- 44.

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SURFACE MECHANISM OF WATER-GAS SHIFT REACTION OVER RHODIUM
***********************************************************************
****                                                                  *
****     H2/CO/O2/CO2/H2O OVER RH - SURFASE MECHANISM                 *
****     thermodynamically constant (273 - 1273K)                     *
****                                                                  *
****     C. Karakaya, L. Maier, O. Deutschmann                        *
****     KIT (Karlsruhe Institute of Technology)                      *
****                                                                  * 
****                                                                  *
****     References:                                                  *
****     C. Karakaya, R. Otterst�tter, L. Maier, O. Deutschmann,      *
****     Applied Catalysis A: General, submitted (2013)               *
****     www.detchem.com/mechanisms                                   * 
****     KIT (Karlsruhe Institute of Technology)                      *
****     Contact: [email protected] (O. Deutschmann)                   * 
****     www.detchem.com/mechanisms                                   * 
****                                                                  *
****                                                                  *
****     Kinetic data:                                                *
****      k = A * T**b * exp (-Ea/RT)         A          b       Ea   *
****                                       (cm,mol,s)    -     kJ/mol *
****                                                                  *
****     STICK: A in next reaction is initial sticking coefficient    *
****                                                                  *
****                                                                  *
****     (DETCHEM format)                                             *
****                                                                  * 
***********************************************************************
**** 1.  ADSORPTION                   
STICK
H2      +Rh(s)   +Rh(s)   >H(s)    +H(s)           0.03      0         0
STICK
O2      +Rh(s)   +Rh(s)   >O(s)    +O(s)           0.01      0         0
STICK
H2O     +Rh(s)   >H2O(s)                            0.1      0         0
STICK
CO2     +Rh(s)   >CO2(s)                          0.048      0         0
STICK
CO      +Rh(s)   >CO(s)                          0.4971      0         0
H(s)    +H(s)    >Rh(s)   +Rh(s)   +H2        5.574E+19  0.239    59.691
O(s)    +O(s)    >Rh(s)   +Rh(s)   +O2        5.329E+22 -0.137   386.995
H2O(s)  >H2O     +Rh(s)                       6.858E+14 -0.280    44.993
CO(s)   >CO      +Rh(s)                       1.300E+13  0.295   134.070
$CO(s)                                                       0        47
CO2(s)  >CO2     +Rh(s)                       3.920E+11  0.315    20.505
H(s)    +O(s)    >OH(s)   +Rh(s)              8.826E+21 -0.048    73.365
OH(s)   +Rh(s)   >H(s)    +O(s)               1.000E+21  0.045    48.041
OH(s)   +H(s)    >H2O(s)  +Rh(s)              1.743E+22 -0.127    41.731
H2O(s)  +Rh(s)   >H(s)    +OH(s)              5.408E+22  0.129    98.220
OH(s)   +OH(s)   >H2O(s)  +O(s)               5.736E+20 -0.081   121.594
H2O(s)  +O(s)    >OH(s)   +OH(s)              1.570E+22  0.081   203.407
C(s)    +O(s)    >CO(s)   +Rh(s)              1.173E+22  0.000    92.142
CO(s)   +Rh(s)   >C(s)    +O(s)               6.390E+21 -0.000   174.758
$CO(s)                                                       0        47
CO(s)   +O(s)    >CO2(s)  +Rh(s)              6.183E+21  0.034   129.982
$CO(s)                                                       0        47
CO2(s)  +Rh(s)   >CO(s)   +O(s)               5.752E+22 -0.175   106.492
CO(s)   +OH(s)   >COOH(s) +Rh(s)              2.922E+20      0    55.334
$CO(s)                                                       0        47
COOH(s) +Rh(s)   >CO(s)   +OH(s)              2.738E+21      0    48.375
COOH(s) +Rh(s)   >CO2(s)  +H(s)               1.165E+19  0.160     5.610
CO2(s)  +H(s)    >COOH(s) +Rh(s)              1.160E+20 -0.160    14.480
COOH(s) +H(s)    >CO(s)   +H2O(s)             5.999E+19 -0.188    33.552
CO(s)   +H2O(s)  >COOH(s) +H(s)               2.258E+19  0.051    97.078
$CO(s)                                                       0        47
CO(s)   +OH(s)   >CO2(s)  +H(s)               3.070E+19      0    82.938
$CO(s)                                                       0        47
CO2(s)  +H(s)    >CO(s)   +OH(s)              2.504E+21 -0.301    84.767
C(s)    +OH(s)   >H(s)    +CO(s)              4.221E+20  0.078    30.038
$C(s)                                                        0       120
H(s)    +CO(s)   >C(s)    +OH(s)              3.244E+21 -0.078   138.262
$CO(s)                                                       0        47
END
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