MECHANISM CPO of C2H6
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**** C2H6 - O2 GAS PHASE REACTION MECHANISM *
**** *
**** M.D. Allendorf, Sandia National Laboratory, Livermore, USA *
**** *
**** Ref.: D.K. Zerkle, M.D. Allendorf, M. Wolf, O. Deutschmann.*
**** Understanding Homogeneous and Heterogeneous *
**** Contributions to the Platinum-Catalyzed Partial *
**** Oxidation of Ethane in a Short Contact Time Reactor. *
**** J. Catal. 196(2000) 18-39. *
**** *
**** Contact: [email protected] (O. Deutschmann) *
**** *
**** *
**** Kinetic data: *
**** k = A * T**b * exp (-Ea/RT) A b Ea *
**** (cm,mol,s) - kJ/mol *
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**** *
**** *
**** DETCHEM format *
**** Ref.: http://www.detchem.com *
**** *
**** *
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---- Comment !MARINOV 1995A
---- Comment !MARINOV 1995A
OH +H2 =H +H2O 2.140E+08 1.520 14.430
---- Comment !MARINOV 1995A
O +OH =O2 +H 2.020E+14 -0.400 0.000
---- Comment !MARINOV 1995A
O +H2 =OH +H 5.060E+04 2.670 26.317
---- Comment !MARINOV 1995A
---- Comment LOW !MARINOV 1995A
H +O2 +M(1) =HO2 +M(1) 4.520E+13 0.000 0.000
LOW 1.050E+19 -1.2 0.0
TROE 0.50 1E30 1E30 1E30
---- Comment !MARINOV 1995A
---- Comment LOW !MARINOV 1995A
H +O2 +H2 =HO2 +H2 4.520E+13 0.000 0.000
LOW 1.520E+19 -1.1 0.0
TROE 0.50 1E30 1E30 1E30
---- Comment !HIPPLER 1995
---- Comment LOW !MARINOV 1995A
H +O2 +H2O =HO2 +H2O 4.520E+13 0.000 0.000
LOW 2.100E+23 -2.4 0.0
TROE 0.50 1E30 1E30 1E30
OH +HO2 =H2O +O2 2.130E+28 -4.827 14.644
---- Comment ! DUP
---- Comment !HIPPLER 1995
OH +HO2 =H2O +O2 9.100E+14 0.000 45.873
---- Comment ! DUP
---- Comment !MARINOV 1995A
---- Comment !MARINOV 1995A
H +HO2 =OH +OH 1.500E+14 0.000 4.184
---- Comment !MARINOV 1995A
H +HO2 =H2 +O2 8.450E+11 0.650 5.192
---- Comment !MARINOV 1995A
H +HO2 =O +H2O 3.010E+13 0.000 7.200
---- Comment !MARINOV 1995A
O +HO2 =O2 +OH 3.250E+13 0.000 0.000
---- Comment !MARINOV 1995A
OH +OH =O +H2O 3.570E+04 2.400 -8.836
---- Comment !MARINOV 1995A
H +H +M(2) =H2 +M(2) 1.000E+18 -1.000 0.000
---- Comment !MARINOV 1995A
H +H +H2 =H2 +H2 9.200E+16 -0.600 0.000
---- Comment !MARINOV 1995A
H +H +H2O =H2 +H2O 6.000E+19 -1.250 0.000
---- Comment !MARINOV 1995A
H +OH +M(3) =H2O +M(3) 2.210E+22 -2.000 0.000
---- Comment !MARINOV 1995A
H +O +M(3) =OH +M(3) 4.710E+18 -1.000 0.000
---- Comment !MARINOV 1995A
O +O +M =O2 +M 1.890E+13 0.000 -7.480
HO2 +HO2 =H2O2 +O2 4.200E+14 0.000 50.132
---- Comment ! DUP
---- Comment !MARINOV 1995A
HO2 +HO2 =H2O2 +O2 1.300E+11 0.000 -6.815
---- Comment ! DUP
---- Comment !MARINOV 1995A
---- Comment !MARINOV 1995A
---- Comment LOW !MARINOV 1995A
OH +OH +M =H2O2 +M 1.240E+14 -0.370 0.000
LOW 3.040E+30 -4.6 8.5
TROE 0.47 100.0 2000.02147483647
---- Comment !MARINOV 1995A
H2O2 +H =HO2 +H2 1.980E+06 2.000 10.188
---- Comment !MARINOV 1995A
H2O2 +H =OH +H2O 3.070E+13 0.000 17.643
---- Comment !MARINOV 1995A
H2O2 +O =OH +HO2 9.550E+06 2.000 16.610
---- Comment !WALTER 1990
H2O2 +OH =H2O +HO2 2.400E+00 4.042 -9.045
---- Comment !TSANG 1986
---- Comment LOW !WALTER 1990
CH3 +CH3 +M(4) =C2H6 +M(4) 9.220E+16 -1.174 2.661
LOW 1.140E+36 -5.2 7.1
TROE 0.40 1120.0 69.62147483647
---- Comment LOW ! (A)
CH3 +H +M(4) =CH4 +M(4) 2.140E+15 -0.400 0.000
LOW 3.310E+30 -4.0 8.8
TROE 0.00 0.0 0.0 40.0
CH4 +H =CH3 +H2 2.200E+04 3.000 36.610
CH4 +OH =CH3 +H2O 4.190E+06 2.000 10.656
CH4 +O =CH3 +OH 6.920E+08 1.560 35.501
CH4 +HO2 =CH3 +H2O2 1.120E+13 0.000 103.093
---- Comment !MARINOV 1995
CH3 +HO2 =CH3O +OH 7.000E+12 0.000 0.000
---- Comment !MARINOV 1995
CH3 +HO2 =CH4 +O2 3.000E+12 0.000 0.000
CH3 +O =CH2O +H 8.000E+13 0.000 0.000
CH3 +O2 =CH3O +O 1.450E+13 0.000 122.210
CH3 +O2 =CH2O +OH 2.510E+11 0.000 61.253
CH3O +H =CH3 +OH 1.000E+14 0.000 0.000
CH3 +OH =3CH2 +H2O 3.000E+06 2.000 10.460
CH3 +OH =CH2O +H2 5.480E+13 0.000 12.472
CH3 +OH =CH2O +H2 2.250E+13 0.000 17.991
CH3 +H =3CH2 +H2 9.000E+13 0.000 63.178
CH3 +M =3CH2 +H +M 1.960E+16 0.000 382.463
CH2O +H +M(5) =CH3O +M(5) 5.400E+11 0.454 10.878
LOW 1.500E+30 -4.8 23.2
TROE 0.75 94.0 1555.0 4200.0
CH3O +H =CH2O +H2 2.000E+13 0.000 0.000
CH3O +OH =CH2O +H2O 1.000E+13 0.000 0.000
CH3O +O =CH2O +OH 1.000E+13 0.000 0.000
CH3O +O2 =CH2O +HO2 6.300E+10 0.000 10.878
CH2O +OH =CHO +H2O 2.000E+13 0.000 0.000
CH2O +H =CH2O +H 2.000E+14 0.000 0.000
CH2O +O =CO2 +H +H 5.000E+13 0.000 0.000
CH2O +O =CO +OH +H 3.000E+13 0.000 0.000
CH2O +O2 =CO2 +H +OH 5.000E+12 0.000 0.000
CH2O +O2 =CO2 +H2O 3.000E+13 0.000 0.000
3CH2 +OH =CH2O +H 2.500E+13 0.000 0.000
3CH2 +CO2 =CH2O +CO 1.100E+11 0.000 4.184
3CH2 +O =CO +H +H 5.000E+13 0.000 0.000
3CH2 +O =CO +H2 3.000E+13 0.000 0.000
3CH2 +O2 =CH2O +O 3.290E+21 -3.300 11.999
3CH2 +O2 =CO2 +H +H 3.290E+21 -3.300 11.999
3CH2 +O2 =CO2 +H2 1.010E+21 -3.300 6.309
3CH2 +O2 =CO +H2O 7.280E+19 -2.540 7.568
3CH2 +O2 =CHO +OH 1.290E+20 -3.300 1.188
3CH2 +CH3 =C2H4 +H 4.000E+13 0.000 0.000
3CH2 +3CH2 =C2H2 +H +H 4.000E+13 0.000 0.000
---- Comment ! MILLER 1992
3CH2 +HCCO =C2H3 +CO 3.000E+13 0.000 0.000
---- Comment ! MILLER 1992
CH2O +OH =CHO +H2O 3.430E+09 1.180 -1.870
CH2O +H =CHO +H2 2.190E+08 1.770 12.552
---- Comment ! MILLER 1992
CH2O +M =CHO +H +M 3.310E+16 0.000 338.904
---- Comment ! TIMONEN 1988
CH2O +O =CHO +OH 1.800E+13 0.000 12.886
---- Comment ! TIMONEN 1987
CHO +O2 =HO2 +CO 7.580E+12 0.000 1.715
---- Comment ! MILLER 1992
CHO +M(6) =H +CO +M(6) 1.860E+17 -1.000 71.128
---- Comment ! MILLER 1992
CHO +OH =H2O +CO 1.000E+14 0.000 0.000
---- Comment ! MILLER 1992
CHO +H =CO +H2 1.190E+13 0.250 0.000
---- Comment ! MILLER 1992
CHO +O =CO +OH 3.000E+13 0.000 0.000
---- Comment ! (G)
CHO +O =CO2 +H 3.000E+13 0.000 0.000
---- Comment ! MILLER 1992
CO +OH =CO2 +H 9.420E+03 2.250 -9.836
---- Comment ! MILLER 1992
CO +O +M =CO2 +M 6.170E+14 0.000 12.552
---- Comment ! MILLER 1992
CO +O2 =CO2 +O 2.530E+12 0.000 199.526
---- Comment ! MILLER 1992
CO +HO2 =CO2 +OH 5.800E+13 0.000 95.955
---- Comment ! MILLER 1992
C2H6 +CH3 =C2H5 +CH4 5.500E-01 4.000 34.727
---- Comment ! MILLER 1992
C2H6 +H =C2H5 +H2 5.400E+02 3.500 21.798
---- Comment ! BAULCH 1992
C2H6 +O =C2H5 +OH 3.000E+07 2.000 21.401
---- Comment ! MARINOV 1995
C2H6 +OH =C2H5 +H2O 7.230E+06 2.000 3.614
---- Comment ! WARNATZ 1984
C2H5 +H =C2H4 +H2 1.250E+14 0.000 33.472
---- Comment ! MARINOV 1997
C2H5 +H =CH3 +CH3 3.000E+13 0.000 0.000
---- Comment ! MARINOV 1995
C2H5 +H =C2H6 7.000E+13 0.000 0.000
C2H5 +OH =C2H4 +H2O 4.000E+13 0.000 0.000
---- Comment ! MARINOV 1995
C2H5 +O =CH3 +CH2O 1.000E+14 0.000 0.000
---- Comment ! MARINOV 1995
C2H5 +HO2 =CH3 +CH2O +OH 3.000E+13 0.000 0.000
C2H5 +O2 =C2H4 +HO2 3.000E+20 -2.860 28.283
---- Comment ! DUP
C2H5 +O2 =C2H4 +HO2 2.120E-06 6.000 39.681
---- Comment ! DUP
---- Comment ! DAGAUT 1990
---- Comment ! MILLER 1992
C2H4 +H =C2H3 +H2 3.360E-07 6.000 7.079
C2H4 +OH =C2H3 +H2O 2.020E+13 0.000 24.836
---- Comment ! BAULCH 1994
C2H4 +O =CH3 +CHO 1.020E+07 1.880 0.748
---- Comment ! MARINOV 1995
C2H4 +O =CH2CHO +H 3.390E+06 1.880 0.748
---- Comment ! FENG 1993
C2H4 +CH3 =C2H3 +CH4 6.620E+00 3.700 39.748
---- Comment LOW ! (H)
C2H4 +H +M(4) =C2H5 +M(4) 1.080E+12 0.454 7.623
LOW 1.112E+34 -5.0 18.6
TROE 1.00 0.0 95.0 200.0
---- Comment !GRI-MECH2.11
C2H4 +M =C2H2 +H2 +M 1.800E+13 0.000 317.984
LOW 1.500E+15 0.0 231.9
TROE 0.50 1E30 1E30 1E30
---- Comment ! MILLER 1992
C2H3 +H +M(5) =C2H4 +M(5) 6.100E+12 0.270 1.171
LOW 9.800E+29 -3.8 13.8
TROE 0.78 208.0 2663.0 6095.0
---- Comment ! MILLER 1992
C2H3 +H =C2H2 +H2 4.000E+13 0.000 0.000
---- Comment !MARINOV 1997
C2H3 +O =CH2CO +H 3.000E+13 0.000 0.000
---- Comment !MARINOV 1997
C2H3 +O2 =CH2O +CHO 1.700E+29 -5.312 27.196
---- Comment !CFM/NMM 1996
C2H3 +O2 =CH2CHO +O 3.500E+14 -0.611 22.007
---- Comment ! MILLER 1992
C2H3 +O2 =C2H2 +HO2 2.120E-06 6.000 39.681
---- Comment ! FAHR 1991
C2H3 +OH =C2H2 +H2O 2.000E+13 0.000 0.000
---- Comment ! FAHR 1991
C2H3 +CH3 =C2H2 +CH4 2.000E+13 0.000 0.000
---- Comment ! MILLER 1992
C2H3 +C2H3 =C2H4 +C2H2 1.450E+13 0.000 0.000
C2H2 +OH =CH2CO +H 2.180E-04 4.500 -4.184
---- Comment ! DUP
---- Comment ! VANDOOREN 1977
C2H2 +OH =CH2CO +H 2.000E+11 0.000 0.000
---- Comment ! DUP
C2H2 +OH =CH3 +CO 4.830E-04 4.000 -8.368
C2H2 +O =3CH2 +CO 6.120E+06 2.000 7.949
C2H2 +O =HCCO +H 1.430E+07 2.000 7.949
C2H2 +O2 =HCCO +OH 4.000E+07 1.500 125.938
---- Comment ! MARINOV 1996
C2H2 +H +M(4) =C2H3 +M(4) 3.110E+11 0.580 10.832
LOW 2.250E+40 -7.2 27.5
TROE 1.00 0.0 675.02147483647
---- Comment ! MARINOV 1996
CH2CHO +H =CH2CO +H2 4.000E+13 0.000 0.000
---- Comment ! MARINOV 1996
CH2CHO +O =CH2O +CHO 1.000E+14 0.000 0.000
---- Comment ! BAULCH 1992
CH2CHO +OH =CH2CO +H2O 3.000E+13 0.000 0.000
---- Comment ! (L)
CH2CHO +O2 =CH2O +CO +OH 3.000E+10 0.000 0.000
---- Comment ! MARINOV 1995
CH2CHO +CH3 >C2H5 +CO +H 4.900E+14 -0.500 0.000
CH2CHO =CH2CO +H 3.950E+38 -7.649 188.761
---- Comment ! WARNATZ 1984
CH2CO +O =CO2 +3CH2 1.750E+12 0.000 5.648
CH2CO +H =CH3 +CO 7.000E+12 0.000 12.598
CH2CO +H =HCCO +H2 2.000E+14 0.000 33.472
CH2CO +O =HCCO +OH 1.000E+13 0.000 33.472
CH2CO +OH =HCCO +H2O 1.000E+13 0.000 8.368
3CH2 +CO +M(5) =CH2CO +M(5) 8.100E+11 0.500 18.869
LOW 1.900E+33 -5.1 29.7
TROE 0.59 275.0 1226.0 5185.0
HCCO +O =H +CO +CO 8.000E+13 0.000 0.000
HCCO +O2 =CHO +CO +O 2.500E+08 1.000 0.000
HCCO +O2 =CO2 +CHO 2.400E+11 0.000 -3.573
HCCO +HCCO =C2H2 +CO +CO 1.000E+13 0.000 0.000
END
**** 000 COMPLEX REACTIONS
**** END
COLLISION EFFICIENCIES
M(1) =H2O +H2 +CH4 +CO2 +CO
0.0 0.0 10.0 3.8 1.9
M(2) =H2O +H2
0.0 0.0
M(3) =H2O
6.4
M(4) =H2O +H2 +CO2 +CO
5.0 2.0 3.0 2.0
M(5) =H2O
5.0
M(6) =H2O +H2 +CO2 +CO +CH4
5.0 1.87 3.0 1.87 2.81
END
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