D.Schmider, L. Maier, O. Deutschmann: Reaction Kinetics of CO and CO2 methanation over nickel. Ind. Eng. Chem. Res.(2021)
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: [email protected] (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 * **** * **** * **** (DETCHEM format) * **** * *********************************************************************** STICK Ni +Ni +H2 >H-Ni +H-Ni 1.458E-02 0.000 0.000 H-Ni +H-Ni >Ni +Ni +H2 4.538E+21 -0.138 96.108 STICK CH4 +Ni >CH4-Ni 1.064E-02 0.000 0.000 CH4-Ni >CH4 +Ni 2.793E+15 0.085 36.977 STICK H2O +Ni >H2O-Ni 1.163E-01 0.000 0.000 H2O-Ni >Ni +H2O 2.035E+12 -0.031 61.038 STICK CO2 +Ni >CO2-Ni 6.288E-05 0.000 0.000 CO2-Ni >CO2 +Ni 4.993E+07 0.018 25.831 STICK CO +Ni >CO-Ni 3.737E-01 0.000 0.000 CO-Ni >CO +Ni 1.144E+12 -0.103 111.992 $CO-Ni 0.000 50.000 Ni +CO2-Ni >O-Ni +CO-Ni 1.601E+23 -1.001 89.324 O-Ni +CO-Ni >Ni +CO2-Ni 5.806E+19 0.000 123.596 $CO-Ni 0.000 50.000 Ni +CO-Ni >O-Ni +C-Ni 2.355E+14 0.000 116.163 $CO-Ni 0.000 50.000 O-Ni +C-Ni >Ni +CO-Ni 2.541E+18 0.000 148.077 $C-Ni 0.000 105.000 CO-Ni +H-Ni >OH-Ni +C-Ni 3.045E+18 -0.223 105.272 $CO-Ni 0.000 50.000 OH-Ni +C-Ni >CO-Ni +H-Ni 2.184E+18 0.128 62.778 $C-Ni 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 $CO-Ni 0.000 -50.000 HCO-Ni +Ni >O-Ni +CH-Ni 5.104E+15 0.023 81.719 O-Ni +CH-Ni >HCO-Ni +Ni 3.421E+19 -0.023 110.161 H-Ni +C-Ni >Ni +CH-Ni 1.327E+24 -0.456 157.655 $C-Ni 0.000 105.000 Ni +CH-Ni >H-Ni +C-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 >Ni +CH4-Ni 3.628E+21 -0.048 65.702 Ni +CH4-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 >Ni +H2O-Ni 2.342E+20 0.075 44.095 Ni +H2O-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 H-Ni +CO2-Ni >COOH-Ni +Ni 1.287E+25 -0.460 117.200 COOH-Ni +Ni >H-Ni +CO2-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 $CO-Ni 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 $CO-Ni 0.000 100.000 C-Ni +CO2-Ni >CO-Ni +CO-Ni 1.878E+21 -0.500 239.321 $C-Ni 0.000 105.000 ENDDownload