SURFACE MECHANISM OF CH4 REFORMING AND OXIDATION OVER NI *********************************************************************** **** * **** CH4 ON Ni - SURFACE MECHANISM * **** * **** Version 2.0 2011 * **** * **** L. Maier, , B. Schaedel, K. Herrera Delgado, S. Tischer * **** O. Deutschmann * **** Karlsruhe Institute of Technology (KIT), Germany * **** Contact: mail@detchem.com (O. Deutschmann) * **** * **** * **** temp. range 500 - 2000K * **** * **** * **** Ref: L. Maier, B. Schädel, K. Herrera Delgado, * **** S. Tischer, O. Deutschmann. * **** Steam Reforming of Methane over Nickel: Development * **** of a Multi-Step Surface Reaction Mechanism. * **** Topics in Catalysis 54 (2011) 845-858. * **** * **** * **** 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 are calculated * **** from thermodynamics (k_b = k_f /K) at 800 C * **** * **** Surface site density: 2.60E-9 mol/cm**2 * **** * **** DETCHEM format * **** * *********************************************************************** *********************************************************************** **** 1. ADSORPTION / DESORPTION *********************************************************************** STICK H2 +NI(s) +NI(s) >H(s) +H(s) 1.000E-02 0.0 0.0 **** H(s) +H(s) >NI(s) +NI(s) +H2 2.545E+19 0.0 81.2 **** STICK O2 +NI(s) +NI(s) >O(s) +O(s) 1.000E-02 0.0 0.0 **** O(s) +O(s) >NI(s) +NI(s) +O2 4.283E+23 0.0 474.9 **** STICK CH4 +NI(s) >CH4(s) 8.000E-03 0.0 0.0 **** CH4(s) >NI(s) +CH4 8.705E+15 0.0 37.5 **** STICK H2O +NI(s) >H2O(s) 1.000E-01 0.0 0.0 **** H2O(s) >NI(s) +H2O 3.732E+12 0.0 60.8 **** STICK CO2 +NI(s) >CO2(s) 1.000E-05 0.0 0.0 **** CO2(s) >NI(s) +CO2 6.447E+07 0.0 26.0 **** STICK CO +NI(s) >CO(s) 5.000E-01 0.0 0.0 **** CO(s) >NI(s) +CO 3.563E+11 0.0 111.3 $CO(s) 0.0 50.0 *********************************************************************** **** 2. SURFACE REACTIONS *********************************************************************** O(s) +H(s) >OH(s) +NI(s) 5.000E+22 0.0 97.9 **** OH(s) +NI(s) >O(s) +H(s) 1.781E+21 0.0 36.1 **** OH(s) +H(s) >H2O(s) +NI(s) 3.000E+20 0.0 42.7 **** H2O(s) +NI(s) >OH(s) +H(s) 2.271E+21 0.0 91.8 **** OH(s) +OH(s) >O(s) +H2O(s) 3.000E+21 0.0 100.0 **** O(s) +H2O(s) >OH(s) +OH(s) 6.373E+23 0.0 210.9 **** O(s) +C(s) >CO(s) +NI(s) 5.200E+23 0.0 148.1 **** CO(s) +NI(s) >O(s) +C(s) 1.354E+22 -3.0 116.1 $CO(s) 0.0 50.0 **** O(s) +CO(s) >CO2(s) +NI(s) 2.000E+19 0.0 123.6 $CO(s) 0.0 50.0 **** CO2(s) +NI(s) >O(s) +CO(s) 4.653E+23 -1.0 89.3 **** HCO(s) +NI(s) >CO(s) +H(s) 3.700E+21 0.0 0.0 $CO(s) 0.0 -50.0 **** CO(s) +H(s) >HCO(s) +NI(s) 4.019E+20 -1.0 132.2 **** HCO(s) +NI(s) >O(s) +CH(s) 3.700E+24 -3.0 95.8 **** O(s) +CH(s) >HCO(s) +NI(s) 4.604E+20 0.0 110.0 **** CH4(s) +NI(s) >CH3(s) +H(s) 3.700E+21 0.0 57.7 **** CH3(s) +H(s) >CH4(s) +NI(s) 6.034E+21 0.0 61.6 **** CH3(s) +NI(s) >CH2(s) +H(s) 3.700E+24 0.0 100.0 **** CH2(s) +H(s) >CH3(s) +NI(s) 1.293E+23 0.0 55.3 **** CH2(s) +NI(s) >CH(s) +H(s) 3.700E+24 0.0 97.1 **** CH(s) +H(s) >CH2(s) +NI(s) 4.089E+24 0.0 79.2 **** CH(s) +NI(s) >C(s) +H(s) 3.700E+21 0.0 18.8 **** C(s) +H(s) >CH(s) +NI(s) 4.562E+22 0.0 161.1 **** O(s) +CH4(s) >CH3(s) +OH(s) 1.700E+24 0.0 88.3 **** CH3(s) +OH(s) >O(s) +CH4(s) 9.876E+22 0.0 30.4 **** O(s) +CH3(s) >CH2(s) +OH(s) 3.700E+24 0.0 130.1 **** CH2(s) +OH(s) >O(s) +CH3(s) 4.607E+21 0.0 23.6 **** O(s) +CH2(s) >CH(s) +OH(s) 3.700E+24 0.0 126.8 **** CH(s) +OH(s) >O(s) +CH2(s) 1.457E+23 0.0 47.1 **** O(s) +CH(s) >C(s) +OH(s) 3.700E+21 0.0 48.1 **** C(s) +OH(s) >O(s) +CH(s) 1.625E+21 0.0 128.6 **** END