SURFACE MECHANISM OF OXIDATION AND STEAM/DRY REFORMING OF CH4 OVER RHODIUM
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**** *
**** CH4/O2/H2O/CO2 OVER RH - SURFASE MECHANISM *
**** thermodynamically constant (273 - 1273K) *
**** *
**** C. Karakaya, L. Maier, O. Deutschmann *
**** KIT (Karlsruhe Institute of Technology) *
**** *
**** References: *
**** C. Karakaya, 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 *
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**** *
**** (DETCHEM format) *
**** *
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**** 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
STICK
CH4 +Rh(s) >CH4(s) 0.013 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
CH4(s) >CH4 +Rh(s) 1.523E+13 -0.110 26.018
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
$C(s) 0 120
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
CH4(s) +Rh(s) >CH3(s) +H(s) 4.622E+21 0.136 72.262
CH3(s) +H(s) >CH4(s) +Rh(s) 2.137E+21 -0.058 46.770
CH3(s) +Rh(s) >CH2(s) +H(s) 1.275E+24 0.078 107.563
CH2(s) +H(s) >CH3(s) +Rh(s) 1.073E+22 -0.078 39.537
CH2(s) +Rh(s) >CH(s) +H(s) 1.275E+24 0.078 115.388
CH(s) +H(s) >CH2(s) +Rh(s) 1.073E+22 -0.078 52.612
CH(s) +Rh(s) >C(s) +H(s) 1.458E+20 0.078 23.088
C(s) +H(s) >CH(s) +Rh(s) 1.122E+23 -0.078 170.712
$C(s) 0 120
CH4(s) +O(s) >CH3(s) +OH(s) 3.465E+23 0.051 77.708
CH3(s) +OH(s) >CH4(s) +O(s) 1.815E+22 -0.051 26.892
CH3(s) +O(s) >CH2(s) +OH(s) 4.790E+24 0.000 114.517
CH2(s) +OH(s) >CH3(s) +O(s) 2.858E+21 -0.000 20.883
CH2(s) +O(s) >CH(s) +OH(s) 4.790E+24 0.000 141.792
CH(s) +OH(s) >CH2(s) +O(s) 2.858E+21 -0.000 53.408
CH(s) +O(s) >C(s) +OH(s) 5.008E+20 0.000 26.792
C(s) +OH(s) >CH(s) +O(s) 2.733E+22 -0.000 148.808
$C(s) 0 120
END
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