Pt-catalyzed conversion of automotive exhaust gases (NSC - NOx Storage Reduction Catalyst) CH4 C3H6
Evaluated by comparison between simulated and experimentally determined species concentrations in a flat bed reactor using a realistic model exhaust gas of a diesel engine for lean and rich phases including CO, CO2, O2, H2O, NO, NO2 and C3H6 species. Furthermore, the model is also applied for the simulation of emissions of hydrocarbons, CO, and NO from a gasoline engine (stoichiometric exhaust gas) in a dynamic engine test bench.
Version 1.0 (2009)
Reference J. Koop, O. Deutschmann. Detailed surface reaction mechanism for Pt-catalyzed abatment of automotive exhaust gases. Appl. Catal.B: Environmental 91 (2009), 47-58 Files C3 H6 /CH4 /NOx /CO/Pt DETCHEM Format Thermodynamic data
SURFACE MECHANISM FOR PT-CATALYZED ABATMENT OF AUTOMOTIVE EXHAUST GASES
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**** *
**** C3H6/CH4/NOx/CO OVER PT - SURFACE MECHANISM *
**** *
**** J. Koop, O. Deutscmann * **** KIT (Karlsruhe Institute of Technology) *
**** *
**** Reference: *
**** J. Koop, O. Deutschmann *
**** Appl. Catal.B: Environmental 91 (2009), 47-58 *
**** 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 *
**** *
**** *
**** (DETCHEM format) *
**** *
***********************************************************************
****
****
************************************************************************
**** ADSORTION/DESORPTION
************************************************************************
****
STICK
C3H6 +_Pt_ +_Pt_ >C3H6_Pt 9.800E-01 0.0 0.00
C3H6_Pt >_Pt_ +_Pt_ +C3H6 3.688E+12 0.0 74.37
****
STICK
C3H6 +_Pt_ +O_Pt >C3H5_Pt1+OH_Pt 5.000E-02 0.0 0.00
$_Pt_ -0.9 0.00
C3H5_Pt1+OH_Pt >O_Pt +_Pt_ +C3H6 3.700E+21 0.0 31.00
****
STICK
O2 +_Pt_ +_Pt_ >O_Pt +O_Pt * 7.000E-02 0.0 0.00
O_Pt +O_Pt >_Pt_ +_Pt_ +O2 * 3.218E+21 0.0 224.71
$O_Pt 0.0 120.00
****
STICK
H2 +_Pt_ +_Pt_ >H_Pt +H_Pt 4.600E-02 0.0 0.00
$_Pt_ -1.0 0.00
H_Pt +H_Pt >_Pt_ +_Pt_ +H2 2.121E+21 0.0 69.11
$H_Pt 0.0 6.00
****
STICK
H2O +_Pt_ >H2O_Pt 7.500E-01 0.0 0.00
H2O_Pt >_Pt_ +H2O 5.013E+13 0.0 49.16
****
STICK
CO2 +_Pt_ >CO2_Pt 5.000E-03 0.0 0.00
CO2_Pt >_Pt_ +CO2 3.565E+10 0.0 23.66
****
STICK
CO +_Pt_ >CO_Pt * 8.400E-01 0.0 0.00
CO_Pt >_Pt_ +CO * 2.126E+13 0.0 136.19
$CO_Pt 0.0 33.00
****
STICK
NO +_Pt_ >NO_Pt * 8.500E-01 0.0 0.00
NO_Pt >_Pt_ +NO * 2.047E+12 0.0 80.74
****
STICK
NO2 +_Pt_ >NO2_Pt * 9.000E-01 0.0 0.00
NO2_Pt >_Pt_ +NO2 * 1.438E+13 0.0 60.99
****
STICK
N2O +_Pt_ >N2O_Pt 2.500E-02 0.0 0.00
N2O_Pt >_Pt_ +N2O 1.287E+10 0.0 0.73
****
N_Pt +N_Pt >_Pt_ +_Pt_ +N2 3.700E+21 0.0 113.90
$CO_Pt 0.0 75.00
****
****STICK
****CH4 +Pt(S) +Pt(S) >CH3-Pt +H-Pt 1.000E-02 0.0 0.00
****$Pt(S) 0.30 0.00
************************************************************************
**** SURFACE REACTIONS
************************************************************************
C3H6_Pt >C3H5_Pt +H_Pt * 1.000E+13 0.0 75.40
C3H5_Pt +H_Pt >C3H6_Pt * 3.665E+21 0.0 48.80
****
C3H5_Pt +_Pt_ >C2H3_Pt +CH2_Pt * 3.700E+21 0.0 108.20
C2H3_Pt +CH2_Pt >C3H5_Pt +_Pt_ * 3.665E+21 0.0 3.34
****
C2H3_Pt +_Pt_ >CH3_Pt +C_Pt * 3.700E+21 0.0 46.00
CH3_Pt +C_Pt >C2H3_Pt +_Pt_ * 3.719E+21 0.0 46.45
****
CH3_Pt +_Pt_ >CH2_Pt +H_Pt * 1.262E+22 0.0 70.40
CH2_Pt +H_Pt >CH3_Pt +_Pt_ * 2.943E+22 0.0 0.41
****
CH2_Pt +_Pt_ >CH_Pt +H_Pt 7.000E+22 0.0 59.20
CH_Pt +H_Pt >CH2_Pt +_Pt_ 8.110E+21 0.0 0.71
****
CH_Pt +_Pt_ >C_Pt +H_Pt 3.090E+22 0.0 0.00
C_Pt +H_Pt >CH_Pt +_Pt_ 5.792E+21 0.0 128.87
****
C3H5_Pt1+O_Pt >C3H4_Pt1+OH_Pt 5.000E+21 0.0 70.00
****
C2H3_Pt +O_Pt >CH3CO_Pt+_Pt_ 3.700E+19 0.0 62.30
CH3CO_Pt+_Pt_ >C2H3_Pt +O_Pt 7.894E+20 0.0 191.39
$O_Pt 0.0 -60.00
****
CH3_Pt +CO_Pt >CH3CO_Pt+_Pt_ 3.700E+21 0.0 82.90
CH3CO_Pt+_Pt_ >CH3_Pt +CO_Pt 1.746E+23 0.0 6.12
$CO_Pt 0.0 -33.00
****
CH3_Pt +O_Pt >OH_Pt +CH2_Pt 3.700E+21 0.0 36.60
OH_Pt +CH2_Pt >CH3_Pt +O_Pt 2.342E+22 0.0 25.98
****
CH2_Pt +O_Pt >OH_Pt +CH_Pt 3.700E+21 0.0 25.10
OH_Pt +CH_Pt >CH2_Pt +O_Pt 1.163E+21 0.0 26.80
****
CH_Pt +O_Pt >OH_Pt +C_Pt 3.700E+21 0.0 25.10
OH_Pt +C_Pt >CH_Pt +O_Pt 1.882E+21 0.0 214.16
************************************************************************
H_Pt +O_Pt >OH_Pt +_Pt_ 3.700E+20 0.0 70.50
OH_Pt +_Pt_ >H_Pt +O_Pt 1.004E+21 0.0 130.69
****
OH_Pt +H_Pt >H2O_Pt +_Pt_ 3.700E+21 0.0 17.40
H2O_Pt +_Pt_ >OH_Pt +H_Pt 6.824E+20 0.0 67.56
****
OH_Pt +OH_Pt >H2O_Pt +O_Pt 3.700E+21 0.0 48.20
H2O_Pt +O_Pt >OH_Pt +OH_Pt 2.515E+20 0.0 38.17
************************************************************************
CO_Pt +O_Pt >CO2_Pt +_Pt_ * 3.700E+20 0.0 108.00
$CO_Pt 0.0 33.00
$NO_Pt 0.0 -90.00
CO2_Pt +_Pt_ >CO_Pt +O_Pt * 3.964E+21 0.0 165.59
$O_Pt 0.0 -60.00
****
C_Pt +O_Pt >CO_Pt +_Pt_ 3.700E+21 0.0 0.00
$CO_Pt 0.0 -33.00
CO_Pt +_Pt_ >C_Pt +O_Pt 1.664E+21 0.0 205.42
$O_Pt 0.0 -60.00
************************************************************************
CO_Pt +OH_Pt >HCOO_Pt +_Pt_ 3.700E+21 0.0 94.20
HCOO_Pt +_Pt_ >CO_Pt +OH_Pt 1.333E+21 0.0 0.87
****
HCOO_Pt +O_Pt >OH_Pt +CO2_Pt 3.700E+21 0.0 0.00
OH_Pt +CO2_Pt >HCOO_Pt +O_Pt 2.787E+21 0.0 151.05
****
HCOO_Pt +_Pt_ >H_Pt +CO2_Pt 3.700E+21 0.0 0.00
H_Pt +CO2_Pt >HCOO_Pt +_Pt_ 2.787E+21 0.0 90.05
************************************************************************
NO_Pt +_Pt_ >N_Pt +O_Pt 5.000E+20 0.0 107.80
$CO_Pt 0.0 -33.00
N_Pt +O_Pt >NO_Pt +_Pt_ 9.970E+20 0.0 122.55
$O_Pt 0.0 60.00
****
O_Pt +NO >NO2_Pt * 1.963E+13 0.0 111.28
$O_Pt 0.0 60.00
$CO_Pt 0.0 -75.00
NO2_Pt >O_Pt +NO * 3.306E+14 0.0 115.46
****
N_Pt +NO_Pt >N2O_Pt +_Pt_ 1.000E+21 0.0 90.90
N2O_Pt +_Pt_ >N_Pt +NO_Pt 2.876E+24 0.0 133.13
****
O_Pt +NO_Pt >NO2_Pt +_Pt_ * 1.317E+17 0.0 133.00
$CO_Pt 0.0 -75.00
NO2_Pt +_Pt_ >O_Pt +NO_Pt * 8.128E+18 0.0 58.00
****
H_Pt +NO_Pt >OH_Pt +N_Pt * 1.180E+21 0.0 25.00
$CO_Pt 0.0 -75.00
OH_Pt +N_Pt >H_Pt +NO_Pt * 6.386E+21 0.0 99.93
****
NO2_Pt +H_Pt >OH_Pt +NO_Pt 3.930E+21 0.0 20.00
OH_Pt +NO_Pt >NO2_Pt +H_Pt 6.075E+22 0.0 175.29
****
END
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