SURFACE MECHANISM OF THE CH4-O2 REACTIONS ON PLATINUM **** *********************************************************************** **** * **** CH4-O2 SURFACE MECHANISM ON PT * **** * **** Version 1.2 November 1995 * **** * **** O. Deutschmann, IWR, Heidelberg University, Germany * **** Contact: mail@detchem.com (O. Deutschmann) * **** * **** Reference: * **** O. Deutschmann, R. Schmidt, F. Behrendt, J. Warnatz. * **** Proc. Combust. Inst. 26 (1996) 1747-1754. * **** www.detchem.com/mechanisms * **** * **** * **** Kinetic data format: DETCHEM * **** 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) * **** * **** see manuals on www.detchem.com for details * **** * **** The kinetic data of the backward reactions of * **** reactions in Section 3 are calculated * **** from thermodynamics (k_b = k_f /K) * **** * **** Surface site density: 2.72E-9 mol/cm**2 * **** * **** DETCHEM format * **** * *********************************************************************** **** 1. ADSORPTION *********************************************************************** STICK H2 +_Pt_ +_Pt_ >H_Pt +H_Pt 0.046E-00 0.0 0.0 $_Pt_ 0.0 -1.0 0.0 STICK H +_Pt_ >H_Pt 1.000E-00 0.0 0.0 O2 +_Pt_ +_Pt_ >O_Pt +O_Pt 1.800E+21 -0.5 0.0 STICK O2 +_Pt_ +_Pt_ >O_Pt +O_Pt 2.300E-02 0.0 0.0 STICK CH4 +_Pt_ +_Pt_ >CH3_Pt +H_Pt 1.000E-02 0.0 0.0 $_Pt_ 0.0 0.30 0.0 STICK O +_Pt_ >O_Pt 1.000E-00 0.0 0.0 STICK H2O +_Pt_ >H2O_Pt 0.750E+00 0.0 0.0 STICK CO +_Pt_ >CO_Pt 8.400E-01 0.0 0.0 $_Pt_ 0.0 1.0 0.0 STICK OH +_Pt_ >OH_Pt 1.000E-00 0.0 0.0 *********************************************************************** **** 2. DESORPTION *********************************************************************** H_Pt +H_Pt >_Pt_ +_Pt_ +H2 3.700E+21 0.0 67.4 $H_Pt 0.0 0.0 6.0 O_Pt +O_Pt >_Pt_ +_Pt_ +O2 3.700E+21 0.0 213.0 $O_Pt 0.0 0.0 60.0 H2O_Pt >H2O +_Pt_ 1.000E+13 0.0 40.3 OH_Pt >OH +_Pt_ 1.000E+13 0.0 192.8 CO_Pt >CO +_Pt_ 1.000E+13 0.0 125.5 CO2_Pt >CO2 +_Pt_ 1.000E+13 0.0 20.5 *********************************************************************** **** 3. SURFACE REACTIONS *********************************************************************** O_Pt +H_Pt =OH_Pt +_Pt_ 3.700E+21 0.0 11.5 H_Pt +OH_Pt =H2O_Pt +_Pt_ 3.700E+21 0.0 17.4 OH_Pt +OH_Pt =H2O_Pt +O_Pt 3.700E+21 0.0 48.2 CO_Pt +O_Pt >CO2_Pt +_Pt_ 3.700E+21 0.0 105.0 C_Pt +O_Pt >CO_Pt +_Pt_ 3.700E+21 0.0 62.8 CO_Pt +_Pt_ >C_Pt +O_Pt 1.000E+18 0.0 184.0 CH3_Pt +_Pt_ >CH2_Pt +H_Pt 3.700E+21 0.0 20.0 CH2_Pt +_Pt_ >CH_Pt +H_Pt 3.700E+21 0.0 20.0 CH_Pt +_Pt_ >C_Pt +H_Pt 3.700E+21 0.0 20.0 **** END ======================================================================