SURFACE MECHANISM FOR PARTIAL OXIDATION/REFORMING OF PROPANE AND ISOOCTANE OVER RHODIUM
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**** *
**** 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 *
**** *
**** *
**** (DETCHEM format) *
**** *
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**** 1. ADSORPTION
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STICK
H2 +_Rh_ +_Rh_ >H_Rh +H_Rh 0.010E-00 0.0 0.0
STICK
O2 +_Rh_ +_Rh_ >O_Rh +O_Rh 0.010E-00 0.0 0.0
STICK
C3H8 +_Rh_ >C3H8_Rh 5.800E-03 0.0 0.0
STICK
CH4 +_Rh_ >CH4_Rh 8.000E-03 0.0 0.0
STICK
H2O +_Rh_ >H2O_Rh 1.000E-01 0.0 0.0
STICK
CO2 +_Rh_ >CO2_Rh 1.000E-05 0.0 0.0
STICK
CO +_Rh_ >CO_Rh 5.000E-01 0.0 0.0
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**** 2. DESORPTION
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H_Rh +H_Rh >_Rh_ +_Rh_ +H2 3.000E+21 0.0 77.8
O_Rh +O_Rh >_Rh_ +_Rh_ +O2 1.300E+22 0.0 355.2
$O_Rh 0.0 0.0 280.0
H2O_Rh >H2O +_Rh_ 3.000E+13 0.0 45.0
CO_Rh >CO +_Rh_ 3.500E+13 0.0 133.4
$CO_Rh 0.0 0.0 15.0
CO2_Rh >CO2 +_Rh_ 1.000E+13 0.0 21.7
C3H8_Rh >C3H8 +_Rh_ 1.000E+13 0.0 30.1
CH4_Rh >CH4 +_Rh_ 1.000E+13 0.0 25.1
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**** 3. SURFACE REACTIONS
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C3H8_Rh +_Rh_ >C3H7_Rh +H_Rh 3.700E+21 0.0 55.0
C3H7_Rh +H_Rh >C3H8_Rh +_Rh_ 3.700E+21 0.0 56.6
C3H7_Rh +_Rh_ >C3H6_Rh +H_Rh 3.700E+24 0.0 73.4
C3H6_Rh +H_Rh >C3H7_Rh +_Rh_ 3.700E+21 0.0 75.9
C3H8_Rh +O_Rh >C3H7_Rh +OH_Rh 1.700E+24 0.0 71.5
C3H7_Rh +OH_Rh >C3H8_Rh +O_Rh 3.700E+21 0.0 31.3
C3H7_Rh +O_Rh >C3H6_Rh +OH_Rh 3.700E+24 0.0 88.7
C3H6_Rh +OH_Rh >C3H7_Rh +O_Rh 3.700E+21 0.0 45.3
C3H6_Rh +_Rh_ >C2H3_Rh +CH3_Rh 3.700E+24 0.0 83.7
CH3_Rh +C2H3_Rh >C3H6_Rh +_Rh_ 3.700E+21 0.0 55.8
C2H3_Rh +_Rh_ >C_Rh +CH3_Rh 3.700E+21 0.0 35.6
C_Rh +CH3_Rh >C2H3_Rh +_Rh_ 3.700E+21 0.0 118.7
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H_Rh +O_Rh >OH_Rh +_Rh_ 5.000E+22 0.0 83.7
OH_Rh +_Rh_ >H_Rh +O_Rh 3.000E+20 0.0 37.7
H_Rh +OH_Rh >H2O_Rh +_Rh_ 3.000E+20 0.0 33.5
H2O_Rh +_Rh_ >H_Rh +OH_Rh 5.000E+22 0.0 106.4
OH_Rh +OH_Rh >H2O_Rh +O_Rh 3.000E+21 0.0 100.8
H2O_Rh +O_Rh >OH_Rh +OH_Rh 3.000E+21 0.0 171.8
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C_Rh +O_Rh >CO_Rh +_Rh_ 5.200E+23 0.0 97.9
CO_Rh +_Rh_ >C_Rh +O_Rh 2.500E+21 0.0 169.0
CO_Rh +O_Rh >CO2_Rh +_Rh_ 5.500E+18 0.0 121.6
CO2_Rh +_Rh_ >CO_Rh +O_Rh 3.000E+21 0.0 115.3
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CO_Rh +H_Rh >HCO_Rh +_Rh_ 5.000E+19 0.0 108.9
HCO_Rh +_Rh_ >CO_Rh +H_Rh 3.700E+21 0.0 0.0
$CO_Rh 0.0 0.0 -50.0
HCO_Rh +_Rh_ >CH_Rh +O_Rh 3.700E+24 0.0 59.5
CH_Rh +O_Rh >HCO_Rh +_Rh_ 3.700E+21 0.0 167.5
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CH4_Rh +_Rh_ >CH3_Rh +H_Rh 3.700E+21 0.0 61.0
CH3_Rh +H_Rh >CH4_Rh +_Rh_ 3.700E+21 0.0 51.0
CH3_Rh +_Rh_ >CH2_Rh +H_Rh 3.700E+24 0.0 103.0
CH2_Rh +H_Rh >CH3_Rh +_Rh_ 3.700E+24 0.0 44.0
CH2_Rh +_Rh_ >CH_Rh +H_Rh 3.700E+24 0.0 100.0
CH_Rh +H_Rh >CH2_Rh +_Rh_ 3.700E+24 0.0 68.0
CH_Rh +_Rh_ >C_Rh +H_Rh 3.700E+21 0.0 21.0
C_Rh +H_Rh >CH_Rh +_Rh_ 3.700E+21 0.0 172.8
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CH4_Rh +O_Rh >CH3_Rh +OH_Rh 1.700E+24 0.0 80.34
CH3_Rh +OH_Rh >CH4_Rh +O_Rh 3.700E+21 0.0 24.27
CH3_Rh +O_Rh >CH2_Rh +OH_Rh 3.700E+24 0.0 120.31
CH2_Rh +OH_Rh >CH3_Rh +O_Rh 3.700E+21 0.0 15.06
CH2_Rh +O_Rh >CH_Rh +OH_Rh 3.700E+24 0.0 114.5
CH_Rh +OH_Rh >CH2_Rh +O_Rh 3.700E+21 0.0 36.82
CH_Rh +O_Rh >C_Rh +OH_Rh 3.700E+21 0.0 30.13
C_Rh +OH_Rh >CH_Rh +O_Rh 3.700E+21 0.0 136.
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END
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**** *
**** GLOBAL FUNCTION *
**** *
**** has to be applied inside of tag MECHANISM separately from *
**** detailed mechanism file *
**** *
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I-C8H18 + 26 _Rh_ > 8 C_Rh + 18 H_Rh
A/SIunits = 11000
Ea/kJ_mol = 6
beta = 0.13
I-C8H18 = 0.6
_Rh_ = 1
I-C8H18 + 8 O_Rh + 18 _Rh_ > 8 CO_Rh + 18 H_Rh
A/SIunits = 70.5
Ea/kJ_mol = 50
beta = 1
_Rh_ = 1
O_Rh = 1