SURFACE MECHANISM FOR OXIDATION OF CH4 OVER PALLADIUM OXIDE
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**** *
**** CH4/O2 OVER PDO - SURFACE MECHANISM *
**** thermodynamically consistent (300 - 1073K) *
**** *
**** H. STOTZ, L. MAIER, O. DEUTSCHMANN *
**** KIT (Karlsruhe Institute of Technology) *
**** *
**** References: *
**** H. Stotz, L. Maier, A. Boubnov, A. T. Gremminger, *
**** J.-D. Grunwaldt, O. Deutschmann. Journal of Catalysis *
**** 370 (2019) 152-175. *
**** www.detchem.com/mechanisms *
**** KIT (Karlsruhe Institute of Technology) *
**** Contact: [email protected] (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 *
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**** (DETCHEM format) *
**** *
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STICK
CH4 +(a) +(b) >CH3(a) +H(b) 4.582E-02 -0.001 33.155
CH3(a) +H(b) >CH4 +(a) +(b) 1.034E+21 0.003 106.180
STICK
CH4 +OH(a) +(a) >CH3(a) +H2O(a) 1.510E-02 0.001 28.860
CH3(a) +H2O(a) >CH4 +(a) +OH(a) 7.071E+19 -0.004 104.259
STICK
CH4 +O(a) +(a) >CH3(a) +OH(a) 3.082E-02 0.007 26.234
CH3(a) +OH(a) >(a) +O(a) +CH4 2.695E+20 -0.029 192.865
STICK
(a) +O2 >O2(a) 5.710E-02 0.000 0.000
O2(a) >(a) +O2 6.702E+15 -0.031 63.541
STICK
vac(b) +O2 >O(b) 5.710E-02 0.000 0.000
O(b) >vac(b) +O2 7.024E+15 -0.027 159.975
STICK
(a) +O(a) +H2O >OH(a) +OH(a) 1.400E-01 0.000 0.000
OH(a) +OH(a) >(a) +O(a) +H2O 3.307E+21 0.013 191.178
STICK
(a) +H2O >H2O(a) 1.400E-01 0.000 0.000
H2O(a) >(a) +H2O 6.293E+12 0.045 99.946
STICK
(a) +CO2 >CO2(a) 4.910E-02 0.000 0.000
CO2(a) >(a) +CO2 4.087E+14 0.029 65.097
CH3(a) +(b) >(a) +CH3(b) 1.494E+22 0.008 131.139
(a) +CH3(b) >CH3(a) +(b) 2.441E+23 -0.008 181.201
O(a) +CH3(b) >CH2(b) +OH(a) 1.250E+22 0.012 33.366
CH2(b) +OH(a) >O(a) +CH3(b) 1.855E+22 -0.012 303.074
CH3(b) +OH(a) >H2O(a) +CH2(b) 1.398E+22 -0.004 33.193
H2O(a) +CH2(b) >CH3(b) +OH(a) 1.111E+22 0.004 211.667
CH3(a) +O(a) >(a) +CH2OH(a) 3.534E+21 0.016 30.953
(a) +CH2OH(a)>CH3(a) +O(a) 2.466E+23 -0.016 333.447
CH3(a) +OH(a) >CH2(a) +H2O(a) 2.014E+21 0.004 73.229
CH2(a) +H2O(a) >CH3(a) +OH(a) 1.175E+22 -0.004 116.851
CH2(a) +OH(a) >(a) +CH2OH(a) 3.420E+21 -0.004 12.581
(a) +CH2OH(a)>CH2(a) +OH(a) 2.191E+22 0.004 180.219
(b) +CH2OH(a)>CH2O(a) +H(b) 1.917E+22 0.012 12.654
CH2O(a) +H(b) >(b) +CH2OH(a) 3.348E+20 -0.012 57.646
CH2O(a) +OH(a) >H2O(a) +CHO(a) 5.608E+21 0.012 51.570
H2O(a) +CHO(a) >CH2O(a) +OH(a) 2.119E+22 -0.012 192.230
OH(a) +CHO(a) >CO(a) +H2O(a) 5.921E+22 0.008 65.968
CO(a) +H2O(a) >OH(a) +CHO(a) 8.990E+21 -0.008 267.532
CH3(a) +(b) >CH2(a) +H(b) 1.827E+21 0.000 123.976
CH2(a) +H(b) >CH3(a) +(b) 5.137E+22 -0.000 165.224
CH2(a) +(b) >(a) +CH2(b) 1.257E+22 0.000 13.103
(a) +CH2(b) >CH2(a) +(b) 2.797E+22 -0.000 198.017
CH2(a) +(b) >CH(a) +H(b) 3.793E+22 0.008 112.541
CH(a) +H(b) >CH2(a) +(b) 2.987E+22 -0.008 163.159
(b) +CH(a) >vac(b) +CHO(a) 2.103E+21 0.008 24.821
vac(b) +CHO(a) >(b) +CH(a) 1.218E+21 -0.008 215.219
(a) +CH2(b) >vac(b) +CH2O(a) 2.155E+22 0.008 91.222
vac(b) +CH2O(a) >(a) +CH2(b) 2.425E+20 -0.008 9.038
(b) +CH2O(a) >H(b) +CHO(a) 3.274E+21 0.008 69.676
H(b) +CHO(a) >(b) +CH2O(a) 5.962E+22 -0.008 207.964
(b) +CHO(a) >CO(a) +H(b) 1.088E+23 0.004 55.610
CO(a) +H(b) >(b) +CHO(a) 7.956E+22 -0.004 254.800
(b) +CHO(a) >(a) +CHO(b) 2.746E+22 0.018 76.549
(a) +CHO(b) >(b) +CHO(a) 6.754E+21 -0.018 106.611
(a) +CHO(b) >CO(b) +H(a) 2.732E+21 -0.002 141.937
CO(b) +H(a) >(a) +CHO(b) 2.123E+21 0.002 263.113
CO(a) +(b) >(a) +CO(b) 1.313E+21 0.011 33.868
(a) +CO(b) >CO(a) +(b) 2.212E+21 -0.011 16.262
(a) +CO(b) >vac(b) +CO2(a) 1.410E+21 0.010 42.023
vac(b) +CO2(a) >(a) +CO(b) 9.554E+20 -0.010 78.477
(a) +H(b) >vac(b) +OH(a) 1.886E+22 0.000 137.800
vac(b) +OH(a) >(a) +H(b) 4.222E+21 0.000 27.900
(a) +O2(a) >O(a) +O(a) 3.815E+22 0.005 174.961
O(a) +O(a) >(a) +O2(a) 1.744E+21 -0.005 59.139
(a) +O(b) >(b) +O(a) 2.380E+22 0.027 116.625
(b) +O(a) >(a) +O(b) 1.797E+21 -0.027 107.875
vac(b) +O(a) >(a) +(b) 8.012E+21 0.020 48.597
(a) +(b) >vac(b) +O(a) 1.387E+22 -0.020 252.103
vac(b) +O2(a) >(b) +O(a) 1.196E+24 0.025 81.408
(b) +O(a) >vac(b) +O2(a) 9.469E+22 -0.025 169.092
(a) +H(b) >(b) +H(a) 6.133E+22 0.002 148.173
(b) +H(a) >(a) +H(b) 9.505E+21 -0.002 117.827
CHO(b) +OH(a) >H2O(a) +CO(b) 2.992E+22 0.001 2.168
H2O(a) +CO(b) >CHO(b) +OH(a) 3.113E+22 -0.001 156.062
(a) +CHO(b) >vac(b) +HCOO(a) 3.658E+21 0.000 11.580
vac(b) +HCOO(a) >(a) +CHO(b) 1.210E+21 0.000 8.680
HCOO(a) +OH(a) >H2O(a) +CO2(a) 2.305E+23 0.011 183.191
H2O(a) +CO2(a) >HCOO(a) +OH(a) 4.912E+23 -0.011 376.439
(b) +HCOO(a) >H(b) +CO2(a) 1.681E+23 0.007 177.623
H(b) +CO2(a) >(b) +HCOO(a) 1.726E+24 -0.007 368.497
H2O(a) +(b) =H(b) +OH(a) 3.659E+21 0.000 12.500
END
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