!SURFACE MECHANISM FOR METHANATION OF CO AND CO2 OVER NICKEL !*********************************************************************** !**** * !**** METHANATION OVER NI - SURFACE MECHANISM * !**** thermodynamically consistent (300 - 2000K) * !**** * !**** D. SCHMIDER, L. MAIER, O. DEUTSCHMANN * !**** KIT (Karlsruhe Institute of Technology) * !**** * !**** References: * !**** D. Schmider, L. Maier, O. Deutschmann. Industrial & * !**** Engineering Chemistry Research (2021). * !**** www.detchem.com/mechanisms * !**** KIT (Karlsruhe Institute of Technology) * !**** Contact: mail@detchem.com (O. Deutschmann) * !**** * !**** * !**** Kinetic data: * !**** k = A * T**b * exp (-Ea/RT) * exp(eps*theta/RT) * !**** * !**** A b Ea eps * !**** (cm,mol,s) - kJ/mol kJ/mol * !**** * !**** STICK: A in next reaction is initial sticking coefficient * !**** * !**** * !**** (CHEMKIN format) * !**** * !*********************************************************************** REACTIONS KJOULES/MOLE MWOFF H2 + Ni + Ni => H-Ni + H-Ni 1.458E-02 0.000 0.000 STICK H-Ni + H-Ni => Ni + Ni + H2 4.538E+21 -0.138 96.108 CH4 + Ni => CH4-Ni 1.064E-02 0.000 0.000 STICK CH4-Ni => Ni + CH4 2.793E+15 0.085 36.977 H2O + Ni => H2O-Ni 1.163E-01 0.000 0.000 STICK H2O-Ni => Ni + H2O 2.035E+12 -0.031 61.038 CO2 + Ni => CO2-Ni 6.288E-05 0.000 0.000 STICK CO2-Ni => Ni + CO2 4.993E+07 0.018 25.831 CO + Ni => CO-Ni 3.737E-01 0.000 0.000 STICK CO-Ni => Ni + CO 1.144E+12 -0.103 111.992 COV / CO-Ni 0.000E+00 0.000 -50.000 / CO2-Ni + Ni => O-Ni + CO-Ni 1.601E+23 -1.001 89.324 O-Ni + CO-Ni => CO2-Ni + Ni 5.806E+19 0.000 123.596 COV / CO-Ni 0.000E+00 0.000 -50.000 / CO-Ni + Ni => C-Ni + O-Ni 2.355E+14 0.000 116.163 COV / CO-Ni 0.000E+00 0.000 -50.000 / C-Ni + O-Ni => CO-Ni + Ni 2.541E+18 0.000 148.077 COV / C-Ni 0.000E+00 0.000 -105.000 & / CO-Ni + H-Ni => C-Ni + OH-Ni 3.045E+18 -0.223 105.272 COV / CO-Ni 0.000E+00 0.000 -50.000 / C-Ni + OH-Ni => CO-Ni + H-Ni 2.184E+18 0.128 62.778 COV / C-Ni 0.000E+00 0.000 -105.000 & / CO-Ni + H-Ni => HCO-Ni + Ni 6.823E+21 -0.979 132.079 HCO-Ni + Ni => CO-Ni + H-Ni 2.179E+20 -0.021 0.151 COV / CO-Ni 0.000E+00 0.000 50.000 / HCO-Ni + Ni => CH-Ni + O-Ni 5.104E+15 0.023 81.719 CH-Ni + O-Ni => HCO-Ni + Ni 3.421E+19 -0.023 110.161 C-Ni + H-Ni => CH-Ni + Ni 1.327E+24 -0.456 157.655 COV / C-Ni 0.000E+00 0.000 -105.000 & / CH-Ni + Ni => C-Ni + H-Ni 2.633E+22 0.456 22.255 CH-Ni + H-Ni => CH2-Ni + Ni 3.210E+25 -0.084 81.051 CH2-Ni + Ni => CH-Ni + H-Ni 6.156E+24 0.084 95.229 CH2-Ni + H-Ni => CH3-Ni + Ni 7.778E+22 -0.048 59.452 CH3-Ni + Ni => CH2-Ni + H-Ni 6.157E+24 0.048 95.878 CH3-Ni + H-Ni => CH4-Ni + Ni 3.628E+21 -0.048 65.702 CH4-Ni + Ni => CH3-Ni + H-Ni 6.156E+21 0.048 53.578 O-Ni + H-Ni => OH-Ni + Ni 1.158E+24 -0.176 104.199 OH-Ni + Ni => O-Ni + H-Ni 7.696E+19 0.176 29.791 OH-Ni + H-Ni => H2O-Ni + Ni 2.342E+20 0.075 44.095 H2O-Ni + Ni => OH-Ni + H-Ni 2.907E+21 -0.075 90.365 OH-Ni + OH-Ni => O-Ni + H2O-Ni 1.011E+20 0.251 95.091 O-Ni + H2O-Ni => OH-Ni + OH-Ni 1.889E+25 -0.251 215.769 CO2-Ni + H-Ni => COOH-Ni + Ni 1.287E+25 -0.460 117.200 COOH-Ni + Ni => CO2-Ni + H-Ni 1.288E+20 0.460 33.800 COOH-Ni + Ni => OH-Ni + CO-Ni 6.032E+23 -0.216 54.368 OH-Ni + CO-Ni => COOH-Ni + Ni 1.453E+21 0.216 97.632 COV / CO-Ni 0.000E+00 0.000 -50.000 / COOH-Ni + H-Ni => HCO-Ni + OH-Ni 4.220E+23 -1.145 104.732 HCO-Ni + OH-Ni => COOH-Ni + H-Ni 3.246E+19 0.245 16.068 CO-Ni + CO-Ni => C-Ni + CO2-Ni 6.312E+13 0.500 241.679 COV / CO-Ni 0.000E+00 0.000 -100.000 & / C-Ni + CO2-Ni => CO-Ni + CO-Ni 1.878E+21 -0.500 239.321 COV / C-Ni 0.000E+00 0.000 -105.000 & / END