SURFACE MECHANISM OF OXIDATION AND STEAM/DRY REFORMING OF CH4 OVER RHODIUM *********************************************************************** **** * **** 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: mail@detchem.com (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 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