SURFACE MECHANISM OF THE PARTIAL OXIDATION OF CH4 ON RHODIUM *********************************************************************** **** * **** CPO OF CH4 ON Rh - SURFACE MECHANISM * **** * **** Version 1.0 February 13, 2001 * **** * **** O. Deutschmann, R. Schwiedernoch, L. Maier, * **** Heidelberg University, Germany * **** * **** * **** NOTE: That is a first version that needs further * **** improvements, e.g. methanization, reforming etc.!!! * **** * **** * **** Ref: O. Deutschmann, R. Schwiedernoch, L.I. Maier, * **** D. Chatterjee. Natural Gas Conversion in Monolithic * **** Catalysts: Interaction of Chemical Reactions and * **** Transport Phenomena. Natural Gas Conversion VI, * **** Studies in Surface Science and Catalysis 136, * **** E. Iglesia, J.J. Spivey, T.H. Fleisch (eds.), * **** p. 215-258, Elsevier, 2001 * **** * **** 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 * **** * **** $.. : additional coverage dependence of Ea (3rd column) * **** or changed reaction order (2nd column) * **** * **** (DETCHEM format) * **** * *********************************************************************** *********************************************************************** **** 1. ADSORPTION *********************************************************************** STICK H2 +_Rh_ +_Rh_ >H_Rh +H_Rh 0.010E-00 0.0 0.0 STICK O2 +_Rh_ +_Rh_ >O_Rh +O_Rh 0.010E-00 0.0 0.0 STICK CH4 +_Rh_ >CH4_Rh 8.000E-03 0.0 0.0 STICK H2O +_Rh_ >H2O_Rh 1.000E-01 0.0 0.0 STICK CO2 +_Rh_ >CO2_Rh 1.000E-05 0.0 0.0 STICK CO +_Rh_ >CO_Rh 5.000E-01 0.0 0.0 *********************************************************************** **** 2. DESORPTION *********************************************************************** H_Rh +H_Rh >_Rh_ +_Rh_ +H2 3.000E+21 0.0 77.8 O_Rh +O_Rh >_Rh_ +_Rh_ +O2 1.300E+22 0.0 355.2 H2O_Rh >H2O +_Rh_ 3.000E+13 0.0 45.0 CO_Rh >CO +_Rh_ 3.500E+13 0.0 133.4 CO2_Rh >CO2 +_Rh_ 1.000E+13 0.0 21.7 CH4_Rh >CH4 +_Rh_ 1.000E+13 0.0 25.1 *********************************************************************** **** 3. SURFACE REACTIONS *********************************************************************** H_Rh +O_Rh >OH_Rh +_Rh_ 5.000E+22 0.0 83.7 OH_Rh +_Rh_ >H_Rh +O_Rh 3.000E+20 0.0 37.7 H_Rh +OH_Rh >H2O_Rh +_Rh_ 3.000E+20 0.0 33.5 H2O_Rh +_Rh_ >H_Rh +OH_Rh 5.000E+22 0.0 106.4 OH_Rh +OH_Rh >H2O_Rh +O_Rh 3.000E+21 0.0 100.8 H2O_Rh +O_Rh >OH_Rh +OH_Rh 3.000E+21 0.0 224.2 C_Rh +O_Rh >CO_Rh +_Rh_ 3.000E+22 0.0 97.9 CO_Rh +_Rh_ >C_Rh +O_Rh 2.500E+21 0.0 169.0 CO_Rh +O_Rh >CO2_Rh +_Rh_ 1.400E+20 0.0 121.6 CO2_Rh +_Rh_ >CO_Rh +O_Rh 3.000E+21 0.0 115.3 *********************************************************************** CH4_Rh +_Rh_ >CH3_Rh +H_Rh 3.700E+21 0.0 61.0 CH3_Rh +H_Rh >CH4_Rh +_Rh_ 3.700E+21 0.0 51.0 CH3_Rh +_Rh_ >CH2_Rh +H_Rh 3.700E+24 0.0 103.0 CH2_Rh +H_Rh >CH3_Rh +_Rh_ 3.700E+21 0.0 44.0 CH2_Rh +_Rh_ >CH_Rh +H_Rh 3.700E+24 0.0 100.0 CH_Rh +H_Rh >CH2_Rh +_Rh_ 3.700E+21 0.0 68.0 CH_Rh +_Rh_ >C_Rh +H_Rh 3.700E+21 0.0 21.0 C_Rh +H_Rh >CH_Rh +_Rh_ 3.700E+21 0.0 172.8 *********************************************************************** CH4_Rh +O_Rh >CH3_Rh +OH_Rh 1.700E+24 0.0 80.3 CH3_Rh +OH_Rh >CH4_Rh +O_Rh 3.700E+21 0.0 24.3 CH3_Rh +O_Rh >CH2_Rh +OH_Rh 3.700E+24 0.0 120.3 CH2_Rh +OH_Rh >CH3_Rh +O_Rh 3.700E+21 0.0 15.1 CH2_Rh +O_Rh >CH_Rh +OH_Rh 3.700E+24 0.0 158.4 CH_Rh +OH_Rh >CH2_Rh +O_Rh 3.700E+21 0.0 36.8 CH_Rh +O_Rh >C_Rh +OH_Rh 3.700E+21 0.0 30.1 C_Rh +OH_Rh >CH_Rh +O_Rh 3.700E+21 0.0 145.5 *********************************************************************** END