!SURFACE MECHANISM FOR PARTIAL OXIDATION/REFORMING OF PROPANE AND !ISOOCTANE OVER RHODIUM !*********************************************************************** !**** * !**** CPO C3H8/isoC8H18 ON RH - SURFACE MECHANISM * !**** * !**** Version 1.0, Januar 2010 * !**** L. Maier, M. Hartmann, O. Deutschmann * !**** KIT (Karlsruhe Institute of Technology) * !**** Contact: mail@detchem.com (O. Deutschmann) * !**** * !**** References: * !**** M. Hartmann, L. Maier, O. Deutschmann * !**** Combustion and Flame, 157 (2010) 1771-1782. * !**** 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 * !**** * !**** * !**** (SURFACE CHEMKIN format) * !**** * !*********************************************************************** SITE/RH_SURFACE/ SDEN/2.72E-9/ _Rh_ H2O_Rh H_Rh OH_Rh CO_Rh C_Rh CH3_Rh CH2_Rh CH_Rh CH4_Rh O_Rh CO2_Rh HCO_Rh C3H8_Rh C3H7_Rh C3H6_Rh C2H3_Rh END REACTIONS JOULES/MOLE MWOFF H2 + _Rh_ + _Rh_ => H_Rh + H_Rh 0.01 0. 0. STICK O2 + _Rh_ + _Rh_ => O_Rh + O_Rh 0.01 0. 0. STICK C3H8 + _Rh_ => C3H8_Rh 0.0058 0. 0. STICK CH4 + _Rh_ => CH4_Rh 0.008 0. 0. STICK H2O + _Rh_ => H2O_Rh 0.1 0. 0. STICK CO2 + _Rh_ => CO2_Rh 0.00001 0. 0. STICK CO + _Rh_ => CO_Rh 0.5 0. 0. STICK H_Rh + H_Rh => _Rh_ + _Rh_ + H2 3.E+21 0. 77800. O_Rh + O_Rh => _Rh_ + _Rh_ + O2 1.3E+22 0. 355200. COV / O_Rh 0. 0. -280000. / H2O_Rh => _Rh_ + H2O 3.E+13 0. 45000. CO_Rh => _Rh_ + CO 3.5E+13 0. 133400. COV / CO_Rh 0. 0. -15000. / CO2_Rh => _Rh_ + CO2 1.E+13 0. 21700. C3H8_Rh => _Rh_ + C3H8 1.E+13 0. 30100. CH4_Rh => _Rh_ + CH4 1.E+13 0. 25100. O_Rh + H_Rh => OH_Rh + _Rh_ 5.E+22 0. 83700. OH_Rh + _Rh_ => O_Rh + H_Rh 3.E+20 0. 37700. OH_Rh + H_Rh => H2O_Rh + _Rh_ 3.E+20 0. 33500. H2O_Rh + _Rh_ => OH_Rh + H_Rh 5.E+22 0. 106400. OH_Rh + OH_Rh => O_Rh + H2O_Rh 3.E+21 0. 100800. O_Rh + H2O_Rh => OH_Rh + OH_Rh 3.E+21 0. 171800. O_Rh + C_Rh => CO_Rh + _Rh_ 5.2E+23 0. 97900. CO_Rh + _Rh_ => O_Rh + C_Rh 2.5E+21 0. 169000. O_Rh + CO_Rh => CO2_Rh + _Rh_ 5.5E+18 0. 121600. CO2_Rh + _Rh_ => O_Rh + CO_Rh 3.E+21 0. 115300. CO_Rh + H_Rh => HCO_Rh + _Rh_ 5.E+19 0. 108900. HCO_Rh + _Rh_ => CO_Rh + H_Rh 3.7E+21 0. 0. COV / CO_Rh 0. 0. 50000. / HCO_Rh + _Rh_ => O_Rh + CH_Rh 3.7E+24 0. 59500. O_Rh + CH_Rh => HCO_Rh + _Rh_ 3.7E+21 0. 167500. C3H8_Rh + _Rh_ => C3H7_Rh + H_Rh 3.7E+21 0. 55000. C3H7_Rh + H_Rh => C3H8_Rh + _Rh_ 3.7E+21 0. 56600. C3H7_Rh + _Rh_ => C3H6_Rh + H_Rh 3.7E+24 0. 73400. C3H6_Rh + H_Rh => C3H7_Rh + _Rh_ 3.7E+21 0. 75900. C3H8_Rh + O_Rh => C3H7_Rh + OH_Rh 1.7E+24 0. 71500. C3H7_Rh + OH_Rh => C3H8_Rh + O_Rh 3.7E+21 0. 31300. C3H7_Rh + O_Rh => C3H6_Rh + OH_Rh 3.7E+24 0. 88700. C3H6_Rh + OH_Rh => C3H7_Rh + O_Rh 3.7E+21 0. 45300. C3H6_Rh + _Rh_ => C2H3_Rh + CH3_Rh 3.7E+24 0. 83700. C2H3_Rh + CH3_Rh => C3H6_Rh + _Rh_ 3.7E+21 0. 55800. C2H3_Rh + _Rh_ => CH3_Rh + C_Rh 3.7E+21 0. 35600. CH3_Rh + C_Rh => C2H3_Rh + _Rh_ 3.7E+21 0. 118700. CH4_Rh + _Rh_ => CH3_Rh + H_Rh 3.7E+21 0. 61000. CH3_Rh + H_Rh => CH4_Rh + _Rh_ 3.7E+21 0. 51000. CH3_Rh + _Rh_ => CH2_Rh + H_Rh 3.7E+24 0. 103000. CH2_Rh + H_Rh => CH3_Rh + _Rh_ 3.7E+23 0. 44000. CH2_Rh + _Rh_ => CH_Rh + H_Rh 3.7E+24 0. 100000. CH_Rh + H_Rh => CH2_Rh + _Rh_ 3.7E+21 0. 68000. CH_Rh + _Rh_ => C_Rh + H_Rh 3.7E+21 0. 21000. C_Rh + H_Rh => CH_Rh + _Rh_ 3.7E+21 0. 172800. O_Rh + CH4_Rh => CH3_Rh + OH_Rh 1.7E+24 0. 80340. CH3_Rh + OH_Rh => O_Rh + CH4_Rh 3.7E+21 0. 24270. O_Rh + CH3_Rh => CH2_Rh + OH_Rh 3.7E+24 0. 120310. CH2_Rh + OH_Rh => O_Rh + CH3_Rh 3.7E+21 0. 15060. O_Rh + CH2_Rh => CH_Rh + OH_Rh 3.7E+24 0. 114500. CH_Rh + OH_Rh => O_Rh + CH2_Rh 3.7E+21 0. 36820. O_Rh + CH_Rh => C_Rh + OH_Rh 3.7E+21 0. 30130. C_Rh + OH_Rh => O_Rh + CH_Rh 3.7E+21 0. 136000. I-C8H18 + 26 _Rh_ => 8 C_Rh + 18 H_Rh 4.714E+7 0.13 6000. FORD/ I-C8H18 0.6 / FORD/ _Rh_ 1.008 / I-C8H18 + 8 O_Rh + 18 _Rh_ => 8 CO_Rh + 18 H_Rh 7.730E+11 1. & 50000. FORD/ O_Rh 1. / FORD/ _Rh_ 1.01 / END