!SURFACE MECHANISM FOR BIOGAS STEAM REFORMING OVER NICKEL WITH SULFUR POISONING !*********************************************************************** !**** * !**** CH4/H2S - SURFACE MECHANISM OVER NI * !**** * !**** References:S. Appari, V. M. Janardhanan, R. Bauri,S. Jayanti,* !**** O. Deutschmann, Appl. Catal. A. 471 (2014) 118-125 * !**** * !**** 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/NI_SURFACE/ SDEN/2.6E-9/ NI(s) H2O(s) H(s) OH(s) O(s) CO2(s) CO(s) CH4(s) CH3(s) CH2(s) CH(s) H2S(s) C(s) SO2(s) HCO(s) SH(s) SO(s) S(s) END REACTIONS KJOULES/MOLE MWOFF NI(s) +NI(s) +H2 => H(s) +H(s) 1.000E-02 0.000 0.000 STICK H(s) +H(s) => NI(s) +NI(s) +H2 2.676E+19 0.000 81.400 NI(s) +NI(s) +O2 => O(s) +O(s) 1.000E-02 0.000 0.000 STICK O(s) +O(s) => NI(s) +NI(s) +O2 4.143E+23 0.000 474.930 NI(s) +CH4 => CH4(s) 8.000E-03 0.000 0.000 STICK CH4(s) => NI(s) +CH4 8.386E+15 0.000 37.460 NI(s) +H2O => H2O(s) 1.000E-01 0.000 0.000 STICK H2O(s) => NI(s) +H2O 3.823E+12 0.000 60.780 NI(s) +CO2 => CO2(s) 1.000E-05 0.000 0.000 STICK CO2(s) => NI(s) +CO2 6.483E+07 0.000 25.950 NI(s) +CO => CO(s) 5.000E-01 0.000 0.000 STICK CO(s) => NI(s) +CO 3.677E+11 0.000 111.390 COV / CO(s) 0.000E+00 0.000 -50.000 / NI(s) +H2S => H2S(s) 6.000E-01 0.000 0.000 STICK H2S(s) => NI(s) +H2S 1.108E+10 -0.800 69.470 NI(s) +SO2 => SO2(s) 2.000E-02 0.000 0.000 STICK SO2(s) => NI(s) +SO2 2.709E+09 0.000 102.500 O(s) +H(s) => OH(s) +NI(s) 5.000E+22 0.000 97.900 OH(s) +NI(s) => O(s) +H(s) 1.793E+21 0.000 36.140 OH(s) +H(s) => H2O(s) +NI(s) 3.000E+20 0.000 42.700 H2O(s) +NI(s) => OH(s) +H(s) 2.251E+21 0.000 91.790 OH(s) +OH(s) => O(s) +H2O(s) 3.000E+21 0.000 100.000 O(s) +H2O(s) => OH(s) +OH(s) 6.276E+23 0.000 210.850 O(s) +C(s) => CO(s) +NI(s) 5.200E+23 0.000 148.100 CO(s) +NI(s) => O(s) +C(s) 1.344E+22 -3.000 116.060 COV / CO(s) 0.000E+00 0.000 -50.000 / O(s) +CO(s) => CO2(s) +NI(s) 2.000E+19 0.000 123.600 COV / CO(s) 0.000E+00 0.000 -50.000 / CO2(s) +NI(s) => O(s) +CO(s) 4.627E+23 -1.000 89.350 HCO(s) +NI(s) => CO(s) +H(s) 3.700E+21 0.000 0.000 COV / CO(s) 0.000E+00 0.000 50.000 / CO(s) +H(s) => HCO(s) +NI(s) 3.903E+20 -1.000 132.200 HCO(s) +NI(s) => O(s) +CH(s) 3.700E+24 -3.000 95.800 O(s) +CH(s) => HCO(s) +NI(s) 4.741E+20 0.000 110.000 CH4(s) +NI(s) => CH3(s) +H(s) 3.700E+21 0.000 57.700 CH3(s) +H(s) => CH4(s) +NI(s) 5.903E+21 0.000 61.510 CH3(s) +NI(s) => CH2(s) +H(s) 3.700E+24 0.000 100.000 CH2(s) +H(s) => CH3(s) +NI(s) 1.265E+23 0.000 55.260 CH2(s) +NI(s) => CH(s) +H(s) 3.700E+24 0.000 97.100 CH(s) +H(s) => CH2(s) +NI(s) 4.001E+24 0.000 79.110 CH(s) +NI(s) => C(s) +H(s) 3.700E+21 0.000 18.800 C(s) +H(s) => CH(s) +NI(s) 4.529E+22 0.000 161.060 O(s) +CH4(s) => CH3(s) +OH(s) 1.700E+24 0.000 88.300 CH3(s) +OH(s) => O(s) +CH4(s) 9.728E+22 0.000 30.350 O(s) +CH3(s) => CH2(s) +OH(s) 3.700E+24 0.000 130.100 CH2(s) +OH(s) => O(s) +CH3(s) 4.538E+21 0.000 23.600 O(s) +CH2(s) => CH(s) +OH(s) 3.700E+24 0.000 126.800 CH(s) +OH(s) => O(s) +CH2(s) 1.435E+23 0.000 47.050 O(s) +CH(s) => C(s) +OH(s) 3.700E+21 0.000 48.100 C(s) +OH(s) => O(s) +CH(s) 1.624E+21 0.000 128.600 H2S(s) +NI(s) => SH(s) +H(s) 5.500E+04 1.200 29.310 SH(s) +H(s) => H2S(s) +NI(s) 1.291E+13 0.000 106.190 SH(s) +NI(s) => S(s) +H(s) 7.900E+11 0.000 25.790 S(s) +H(s) => SH(s) +NI(s) 6.375E+15 0.000 142.940 H2S(s) +O(s) => SH(s) +OH(s) 8.000E+11 -0.500 27.840 SH(s) +OH(s) => H2S(s) +O(s) 1.052E+13 0.000 29.720 S(s) +O(s) => SO(s) +NI(s) 1.000E+18 1.000 296.820 SO(s) +NI(s) => S(s) +O(s) 1.775E+12 0.000 -78.730 SH(s) +O(s) => SO(s) +H(s) 1.000E+14 -1.000 206.050 SO(s) +H(s) => SH(s) +O(s) 2.115E+05 0.000 -67.930 S(s) +OH(s) => SO(s) +H(s) 1.000E+21 1.000 229.020 SO(s) +H(s) => S(s) +OH(s) 3.352E+23 -2.000 -69.190 SO2(s) +NI(s) => SO(s) +O(s) 1.000E+18 -0.500 106.310 SO(s) +O(s) => SO2(s) +NI(s) 9.029E+09 1.500 -26.020 S(s) +H2O(s) => SH(s) +OH(s) 1.000E+10 0.000 143.370 SH(s) +OH(s) => S(s) +H2O(s) 1.652E+05 0.000 -22.870 SH(s) +CO(s) => S(s) +HCO(s) 1.000E+04 0.000 61.820 COV / CO(s) 0.000E+00 0.000 -50.000 / S(s) +HCO(s) => SH(s) +CO(s) 1.991E+12 0.000 54.550 SH(s) +CO(s) => SO(s) +CH(s) 1.000E+23 0.000 223.410 COV / CO(s) 0.000E+00 0.000 -50.000 / SO(s) +CH(s) => SH(s) +CO(s) 3.066E+28 0.000 -129.630 S(s) +CO(s) => SO(s) +C(s) 1.000E+13 0.000 206.120 COV / CO(s) 0.000E+00 0.000 -50.000 / SO(s) +C(s) => S(s) +CO(s) 4.651E+15 0.000 -121.810 END