!SURFACE MECHANISM FOR OXIDATION OF FORMALDEHYDE OVER PLATINUM !*********************************************************************** !**** * !**** CH2O/O2 OVER PT - SURFACE MECHANISM * !**** thermodynamically consistent (273 - 1273K) * !**** * !**** B. TORKASHVAND, L. MAIER, O. DEUTSCHMANN * !**** KIT (Karlsruhe Institute of Technology) * !**** * !**** References: * !**** B. Torkashvand, L. Maier; P. Lott; T. Schedlbauer, * !**** J.-D. Grunwaldt, O. Deutschmann. Top Catal (2018) * !**** https://doi.org/10.1007/s11244-018-1087-y * !**** 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 * !**** * !**** * !**** (CHEMKIN format) * !**** * !*********************************************************************** SITE/PT_SURFACE/ SDEN/2.7063E-9/ Pt(s) O(s) H(s) H2O(s) OH(s) CO(s) CO2(s) CH3(s) CH2(s) CH(s) C(s) HCOO(s) CH2O(s) HCO(s) CH4(s) BULK/PT_BULK/ PT(B) END ! REACTIONS KJOULES/MOLE H2 + Pt(s) + Pt(s) => H(s) + H(s) 6.449E-02 -0.046 -0.261 STICK O2 + Pt(s) + Pt(s) => O(s) + O(s) 3.537E-02 0.001 -0.088 STICK H2O + Pt(s) => H2O(s) 3.918E-01 0.026 0.126 STICK CO2 + Pt(s) => CO2(s) 4.046E-05 -0.027 0.049 STICK CO + Pt(s) => CO(s) 7.603E-01 0.008 -0.185 STICK CH2O + Pt(s) => CH2O(s) 9.729E-01 0.005 0.034 STICK H(s) + H(s) => Pt(s) + Pt(s) + H2 1.295E+21 0.185 75.446 O(s) + O(s) => Pt(s) + Pt(s) + O2 2.323E+21 -0.002 213.611 COV / O(s) 0.000E+00 0.000 -90.000 / H2O(s) => Pt(s) + H2O 8.055E+14 -0.106 39.695 CO(s) => Pt(s) + CO 4.471E+12 -0.030 134.638 COV / CO(s) 0.000E+00 0.000 -40.000 / CO2(s) => Pt(s) + CO2 2.332E+08 0.110 14.902 CH2O(s) => Pt(s) + CH2O 1.439E+15 -0.079 7.160 H(s) + O(s) => OH(s) + Pt(s) 2.419E+21 -0.095 85.249 COV / O(s) 0.000E+00 0.000 -45.000 / OH(s) + Pt(s) => H(s) + O(s) 6.201E+20 0.095 63.701 OH(s) + H(s) => H2O(s) + Pt(s) 5.550E+21 -0.100 9.497 H2O(s) + Pt(s) => OH(s) + H(s) 2.703E+21 0.100 127.653 OH(s) + OH(s) => H2O(s) + O(s) 2.177E+21 -0.005 99.998 H2O(s) + O(s) => OH(s) + OH(s) 4.135E+21 0.005 239.702 COV / O(s) 0.000E+00 0.000 -45.000 / CO(s) + Pt(s) => C(s) + O(s) 2.500E+21 0.000 226.300 COV / CO(s) 0.000E+00 0.000 -40.000 / C(s) + O(s) => CO(s) + Pt(s) 5.200E+21 0.000 0.400 COV / O(s) 0.000E+00 0.000 -45.000 / CO(s) + O(s) => CO2(s) + Pt(s) 2.332E+20 0.110 79.902 COV / O(s) 0.000E+00 0.000 -45.000 / COV / CO(s) 0.000E+00 0.000 -40.000 / CO2(s) + Pt(s) => CO(s) + O(s) 1.286E+23 -0.110 137.178 CO(s) + H(s) => HCO(s) + Pt(s) 1.105E+20 -0.087 150.367 COV / CO(s) 0.000E+00 0.000 -40.000 / HCO(s) + Pt(s) => CO(s) + H(s) 1.673E+21 0.087 0.633 HCO(s) + O(s) => CO(s) + OH(s) 2.843E+22 -0.008 -0.093 COV / O(s) 0.000E+00 0.000 -45.000 / CO(s) + OH(s) => HCO(s) + O(s) 4.815E+20 0.008 128.093 COV / CO(s) 0.000E+00 0.000 -40.000 / CH2O(s) + Pt(s) => HCO(s) + H(s) 4.908E+21 0.087 45.633 HCO(s) + H(s) => CH2O(s) + Pt(s) 2.789E+21 -0.087 55.167 CH2O(s) + O(s) => HCO(s) + OH(s) 9.694E+21 -0.008 26.907 COV / O(s) 0.000E+00 0.000 -45.000 / HCO(s) + OH(s) => CH2O(s) + O(s) 1.412E+21 0.008 14.893 END