Output - 1

Temperature
723
773
823
873
923
973
1023
1073
1123
1173
1223
Orders
Theta
Rate CH4
H2O
Eact
CO
C
3.31
1.35
-0.5
99.51
0.04
9.15
1.4
-0.45
91.4
0.01
20.75
1.38
-0.42
82.75
0
40.61
1.35
-0.37
78.72
0
72.07
1.32
-0.33
74.77
0
118.07
1.29
-0.3
72.51
0
181.8
1.26
-0.27
70.07
0
266.02
1.24
-0.25
68.75
0
374.08
1.23
-0.23
67.82
0
509.69
1.23
-0.23
67.1
0
675.98
1.23
-0.23
68.34
0
CO* -> CO + *
180
2H* -> H2 + *
136
CO* -> C* + O*
157
C* + O* -> CO*
150
C* + H* -> CH*
113
CH* -> C* + H*
104
CH* + H* -> CH2*
95
CH2* -> CH* + H*
3
CH2* + H* -> CH3*
96
CH3* -> CH2* + H*
45
CH4 + 2* -> CH3* + H*58
CH3* + H* -> CH4 + 2*89
O* + H* -> OH* + *
92
OH* -> O* + H*
57
OH* + H* -> H2O* + *140
H2O* -> OH* + H*
65
2OH* -> H2O* + O*
90
H2O* + O* -> 2OH*
85
H2O + * -> H2O*
0
H2O* -> H2O + *
41
CO* + H* -> CHO*
74
CHO* -> CO* + H*
12
CHO* + * -> CH* + O* 90
CH* + O* -> CHO*
136
###
###
###
###
###
###
###
###
###
###
55689.84
###
###
###
###
###
###
###
###
###
###
###
###
###
0.03
0.02
0.01
0.01
0.01
0
0
0
0
0
0
Rate
O
0.52
0.47
0.41
0.35
0.3
0.26
0.22
0.19
0.16
0.13
0.11
800
700
600
500
400
300
200
100
600
700
800
900
1000 1100 1200 1300
-1
600
700
800
900
700
800
900
Eact
1
120
100
80
60
40
20
600
700
800
900
1000 1100 1200 1300
600
CH4
H2O
800
900
1000
1100
1200
1300
CO
C
O
800
900
1000
1100
1200
1300
Xrc
TSrds
CO des H2 des
CH4 ads CH4 des H2Oads H2Odes CO diss CO rec
3.31
19.84
3.31
0
###
###
0.88
3.19
0
0.01
0.99
0
0
0
0
0
0.99
0
0
Theta
CO
C
0.04
O
0.03
H
0.52
CH
0.02
CH2
0
Temperature
pCH4
pH2O
Rate
ln(pCH4) ln(rate)
723
0.02
0.08
14.48
-3.91
2.67
723
0.02
0.08
15.53
-3.86
2.74
723
0.02
0.08
16.58
-3.82
2.81
723
0.02
0.08
17.65
-3.77
2.87
723
0.02
0.08
18.71
-3.73
2.93
723
0.03
0.08
19.84
-3.69
2.99
723
0.03
0.08
20.85
-3.65
3.04
723
0.03
0.08
21.85
-3.61
3.08
723
0.03
0.08
22.97
-3.58
3.13
723
0.03
0.08
24.03
-3.54
3.18
723
0.03
0.08
25.09
-3.51
3.22
Temperature
pCH4
pH2O
Rate
ln(pH2O) ln(rate)
723
0.03
0.06
21.98
-2.81
3.09
723
0.03
0.06
21.51
-2.76
3.07
723
0.03
0.07
21.06
-2.72
3.05
723
0.03
0.07
20.69
-2.67
3.03
723
0.03
0.07
20.15
-2.63
3
723
0.03
0.08
19.84
-2.59
2.99
723
0.03
0.08
19.36
-2.55
2.96
723
0.03
0.08
19.09
-2.51
2.95
723
0.03
0.08
18.62
-2.48
2.92
723
0.03
0.09
18.32
-2.44
2.91
723
0.03
0.09
18.03
-2.41
2.89
Temperature
pCH4
pH2O
Rate
1/T
715.77
0.03
0.08
16.74
717.22
0.03
0.08
17.24
718.66
0.03
0.08
17.89
720.11
0.03
0.08
18.43
721.55
0.03
0.08
19.16
723
0.03
0.08
19.84
724.45
0.03
0.08
20.5
0
0
0
0
0
0
0
ln(rate)
2.82
2.85
2.88
2.91
2.95
2.99
3.02
CH3
0
OH
0
ln(rate
4
3
3
2
2
1
-4
-4
-4
-4
-4
-4
-4
ln(rate
3
3
3
3
3
3
3
3
3
-3
-3
-3
-3
-3
-3
-3
ln(rate
3
3
3
3
3
3
3
3
725.89
727.34
728.78
730.23
0.03
0.03
0.03
0.03
0.08
0.08
0.08
0.08
21.16
21.78
22.51
23.24
0
0
0
0
3.05
3.08
3.11
3.15
3
3
3
3
CH+O>CHO
CHO>CH+O
CHO>CO+H
CO+H>CHO
CH form CH diss CH2 form CH2 diss CH3 form
###
###
0.53
1.52
444.95
447.26
87.75
91.05
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
H2O
CHO
0.39
ln(rate)
-4
-4
-4
-4
-4
-4
-4
-4
Slope
Correlation
1.35
1
Slope
Correlation
-0.5
-1
Slope
Correlation
###
-1
-3
ln(rate)
-3
-3
-3
-3
-3
-3
ln(rate)
-2
-2
-2
Eact
99.51 kJ/mol
CH3 diss OH form OH diss OH+H>H2O

H2O>H+OH
2OH>H2O+O
H2O+O>2OH
3.31
###
###
1.28
313.49
333.55
24.65
0
0
0
0
0
0
0
0
0
0
Xrc
TSrds
CO des H2 des
9.15
54.88
9.15
0
###
###
1.92
9.25
0
0.01
0.99
0
0
0
0
0
0.99
0
0
Theta
CO
C
0.01
O
0.02
H
0.47
CH
0.02
CH2
0
Temperature
pCH4
pH2O
Rate
ln(pCH4) ln(rate)
773
0.02
0.08
39.99
-3.91
3.69
773
0.02
0.08
42.85
-3.86
3.76
773
0.02
0.08
45.9
-3.82
3.83
773
0.02
0.08
48.9
-3.77
3.89
773
0.02
0.08
51.91
-3.73
3.95
773
0.03
0.08
54.97
-3.69
4.01
773
0.03
0.08
58.07
-3.65
4.06
773
0.03
0.08
61.13
-3.61
4.11
773
0.03
0.08
64.85
-3.58
4.17
773
0.03
0.08
67.41
-3.54
4.21
773
0.03
0.08
70.29
-3.51
4.25
Temperature
pCH4
pH2O
Rate
ln(pH2O) ln(rate)
773
0.03
0.06
60.43
-2.81
4.1
773
0.03
0.06
59.26
-2.76
4.08
773
0.03
0.07
57.96
-2.72
4.06
773
0.03
0.07
56.81
-2.67
4.04
773
0.03
0.07
55.9
-2.63
4.02
773
0.03
0.08
54.88
-2.59
4.01
773
0.03
0.08
54.09
-2.55
3.99
773
0.03
0.08
52.67
-2.51
3.96
773
0.03
0.08
51.88
-2.48
3.95
773
0.03
0.09
50.91
-2.44
3.93
773
0.03
0.09
50.59
-2.41
3.92
Temperature
pCH4
pH2O
Rate
1/T
765.27
0.03
0.08
47.44
766.82
0.03
0.08
48.84
768.36
0.03
0.08
50.23
769.91
0.03
0.08
51.77
771.45
0.03
0.08
53.22
773
0.03
0.08
54.88
774.55
0.03
0.08
56.31
0
0
0
0
0
0
0
ln(rate)
3.86
3.89
3.92
3.95
3.97
4.01
4.03
CH3
OH
ln(rate
4
4
4
4
4
3
-4
-4
-4
-4
-4
-4
-4
ln(rate
4
4
4
4
4
4
4
4
-3
-3
-3
-3
-3
-3
-3
ln(rate
4
4
4
4
4
4
4
776.09
777.64
779.18
780.73
0.03
0.03
0.03
0.03
0.08
0.08
0.08
0.08
58.2
59.63
61.13
63.08
0
0
0
0
4.06
4.09
4.11
4.14
4
4
4
CH+O>CHO
CHO>CH+O
CHO>CO+H
CO+H>CHO
###
###
0.65
2.46
697.92
705.25
73.43
82.58
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
H2O
CHO
0.48
ln(rate)
-4
-4
-4
-4
-4
-4
-4
Slope
Correlation
1.4
1
Slope
Correlation
-0.45
-1
Slope
Correlation
###
-1
Eact
91.4 kJ/mol
-3
ln(rate)
-3
-3
-3
-3
-3
-3
ln(rate)
-2
-2
-2

H2O>H+OH
2OH>H2O+O
H2O+O>2OH
9.15
###
###
3.2
492.26
514.74
34.83
0
0
0
0
0
0
0
0
0
0
Xrc
TSrds
CO des H2 des
20.75
124.5
20.75
0
###
###
3.37
21.4
0
0.01
0.99
0
0
0
0
0
0.99
0
0
Theta
CO
C
0
O
0.01
H
0.41
CH
0.01
CH2
0
Temperature
pCH4
pH2O
Rate
ln(pCH4) ln(rate)
823
0.02
0.08
91.14
-3.91
4.51
823
0.02
0.08
97.56
-3.86
4.58
823
0.02
0.08
104.26
-3.82
4.65
823
0.02
0.08
110.89
-3.77
4.71
823
0.02
0.08
117.47
-3.73
4.77
823
0.03
0.08
124.33
-3.69
4.82
823
0.03
0.08
131.43
-3.65
4.88
823
0.03
0.08
139.08
-3.61
4.94
823
0.03
0.08
144.87
-3.58
4.98
823
0.03
0.08
152.07
-3.54
5.02
823
0.03
0.08
159.45
-3.51
5.07
Temperature
pCH4
pH2O
Rate
ln(pH2O) ln(rate)
823
0.03
0.06
135.7
-2.81
4.91
823
0.03
0.06
132.81
-2.76
4.89
823
0.03
0.07
130.43
-2.72
4.87
823
0.03
0.07
128.31
-2.67
4.85
823
0.03
0.07
125.92
-2.63
4.84
823
0.03
0.08
124.5
-2.59
4.82
823
0.03
0.08
122.49
-2.55
4.81
823
0.03
0.08
119.99
-2.51
4.79
823
0.03
0.08
117.8
-2.48
4.77
823
0.03
0.09
115.96
-2.44
4.75
823
0.03
0.09
114.4
-2.41
4.74
Temperature
pCH4
pH2O
Rate
1/T
814.77
0.03
0.08
109.8
816.42
0.03
0.08
112.48
818.06
0.03
0.08
114.72
819.71
0.03
0.08
117.72
821.35
0.03
0.08
120.9
823
0.03
0.08
124.5
824.65
0.03
0.08
126.98
0
0
0
0
0
0
0
ln(rate)
4.7
4.72
4.74
4.77
4.79
4.82
4.84
CH3
0
OH
0
ln(rate
5
5
5
5
4
4
-4
-4
-4
-4
-4
-4
-4
ln(rate
5
5
5
5
5
5
5
-3
-3
-3
-3
-3
-3
-3
ln(rate
5
5
5
5
5
5
5
5
826.29
827.94
829.58
831.23
0.03
0.03
0.03
0.03
0.08
0.08
0.08
0.08
130.03
133.11
136.01
139.78
0
0
0
0
4.87
4.89
4.91
4.94
5
5
5
5
5
5
5
5
5
CH+O>CHO
CHO>CH+O
CHO>CO+H
CO+H>CHO
59910.5 59913.22
0.67
3.39
937.76
955.79
56.65
77.4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
H2O
CHO
0.56
ln(rate)
-4
-4
-4
-4
-4
-4
-4
-4
Slope
Correlation
1.38
1
Slope
Correlation
-0.42
-1
-3
ln(rate)
-3
-3
-3
-3
-3
-3
ln(rate)
-2
-2
-2
Slope
-9953.02
Correlation
-1
Eact
82.75 kJ/mol

H2O>H+OH
2OH>H2O+O
H2O+O>2OH
20.75
###
###
6.54
670.92
686.76
43.13
0
0
0
0
0
0
0
0
0
0
Xrc
TSrds
CO des H2 des
40.61
243.66
40.61
0
###
###
5.08
42.1
0
0
1
0
0
0
0
0
1
0
0
Theta
CO
C
0
O
0.01
H
0.35
CH
0.01
CH2
0
Temperature
pCH4
pH2O
Rate
ln(pCH4) ln(rate)
873
0.02
0.08
180.14
-3.91
5.19
873
0.02
0.08
192.91
-3.86
5.26
873
0.02
0.08
206.03
-3.82
5.33
873
0.02
0.08
218.89
-3.77
5.39
873
0.02
0.08
231.3
-3.73
5.44
873
0.03
0.08
244.91
-3.69
5.5
873
0.03
0.08
258.27
-3.65
5.55
873
0.03
0.08
271.9
-3.61
5.61
873
0.03
0.08
284.33
-3.58
5.65
873
0.03
0.08
298.23
-3.54
5.7
873
0.03
0.08
312.98
-3.51
5.75
Temperature
pCH4
pH2O
Rate
ln(pH2O) ln(rate)
873
0.03
0.06
264.46
-2.81
5.58
873
0.03
0.06
259.2
-2.76
5.56
873
0.03
0.07
255.62
-2.72
5.54
873
0.03
0.07
251.64
-2.67
5.53
873
0.03
0.07
247.38
-2.63
5.51
873
0.03
0.08
243.66
-2.59
5.5
873
0.03
0.08
240.09
-2.55
5.48
873
0.03
0.08
237.17
-2.51
5.47
873
0.03
0.08
233.72
-2.48
5.45
873
0.03
0.09
229.88
-2.44
5.44
873
0.03
0.09
227.12
-2.41
5.43
Temperature
pCH4
pH2O
Rate
1/T
864.27
0.03
0.08
218.05
866.02
0.03
0.08
223.98
867.76
0.03
0.08
228.34
869.51
0.03
0.08
233.67
871.25
0.03
0.08
238.68
873
0.03
0.08
243.66
874.75
0.03
0.08
249.36
0
0
0
0
0
0
0
ln(rate)
5.38
5.41
5.43
5.45
5.48
5.5
5.52
CH3
0
OH
0
ln(rate
6
6
5
5
5
5
-4
-4
-4
-4
-4
-4
-4
ln(rate
6
6
6
5
5
5
5
-3
-3
-3
-3
-3
-3
-3
ln(rate
6
6
6
6
5
5
5
876.49
878.24
879.98
881.73
0.03
0.03
0.03
0.03
0.08
0.08
0.08
0.08
255.44
260.51
265.2
271.33
0
0
0
0
5.54
5.56
5.58
5.6
6
6
6
5
5
5
5
5
CH+O>CHO
CHO>CH+O
CHO>CO+H
CO+H>CHO
29322 29325.58
0.63
4.22 1138.37 1175.39
42.05
82.66
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
H2O
CHO
0.63
ln(rate)
-4
-4
-4
-4
-4
-4
-4
-4
Slope
Correlation
1.35
1
Slope
Correlation
-0.37
-1
-3
ln(rate)
-3
-3
-3
-3
-3
-3
ln(rate)
-2
-2
-2
Slope
-9468.3
Correlation
-1
Eact
78.72 kJ/mol

H2O>H+OH
2OH>H2O+O
H2O+O>2OH
40.61
###
###
11.51
827.68
824.24
48.67
0
0
0
0
0
0
0
0
0
0
Xrc
TSrds
CO des H2 des
72.07
432.41
72.07
0
###
###
6.99
74.65
0
0
1
0
0
0
0
0
1
0
0
Theta
CO
C
0
O
0.01
H
0.3
CH
0.01
CH2
0
Temperature
pCH4
pH2O
Rate
ln(pCH4) ln(rate)
923
0.02
0.08
322.43
-3.91
5.78
923
0.02
0.08
345.17
-3.86
5.84
923
0.02
0.08
366.55
-3.82
5.9
923
0.02
0.08
389.07
-3.77
5.96
923
0.02
0.08
411.23
-3.73
6.02
923
0.03
0.08
434.11
-3.69
6.07
923
0.03
0.08
457.06
-3.65
6.12
923
0.03
0.08
479.88
-3.61
6.17
923
0.03
0.08
503.32
-3.58
6.22
923
0.03
0.08
527.69
-3.54
6.27
923
0.03
0.08
550.62
-3.51
6.31
Temperature
pCH4
pH2O
Rate
ln(pH2O) ln(rate)
923
0.03
0.06
464.7
-2.81
6.14
923
0.03
0.06
457.77
-2.76
6.13
923
0.03
0.07
451.41
-2.72
6.11
923
0.03
0.07
443.75
-2.67
6.1
923
0.03
0.07
436.73
-2.63
6.08
923
0.03
0.08
432.41
-2.59
6.07
923
0.03
0.08
427
-2.55
6.06
923
0.03
0.08
421.21
-2.51
6.04
923
0.03
0.08
415.66
-2.48
6.03
923
0.03
0.09
411.47
-2.44
6.02
923
0.03
0.09
406.32
-2.41
6.01
Temperature
pCH4
pH2O
Rate
1/T
913.77
0.03
0.08
392.05
915.62
0.03
0.08
400.46
917.46
0.03
0.08
407.72
919.31
0.03
0.08
415.81
921.15
0.03
0.08
425.69
923
0.03
0.08
432.41
924.85
0.03
0.08
441.17
0
0
0
0
0
0
0
ln(rate)
5.97
5.99
6.01
6.03
6.05
6.07
6.09
CH3
0
OH
0
ln(rate
6
6
6
6
6
5
-4
-4
-4
-4
-4
-4
-4
ln(rate
6
6
6
6
6
6
6
-3
-3
-3
-3
-3
-3
-3
ln(rate
6
6
6
6
6
6
6
6
6
6
926.69
928.54
930.38
932.23
0.03
0.03
0.03
0.03
0.08
0.08
0.08
0.08
449.41
458.62
466.62
477.7
0
0
0
0
6.11
6.13
6.15
6.17
6
6
6
6
CH+O>CHO
CHO>CH+O
CHO>CO+H
CO+H>CHO
14725.49 14729.9
0.57
4.97 1312.98 1380.64
31.31
103.38
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
H2O
CHO
0.68
ln(rate)
-4
-4
-4
-4
-4
-4
-4
-4
Slope
Correlation
1.32
1
Slope
Correlation
-0.33
-1
-3
ln(rate)
-3
-3
-3
-3
-3
-3
ln(rate)
-2
-2
-2
Slope
-8992.88
Correlation
-1
Eact
74.77 kJ/mol

H2O>H+OH
2OH>H2O+O
H2O+O>2OH
72.07
###
###
18.28
964.32
926.03
52.07
0
0
0
0
0
0
0
0
0
0
Xrc
TSrds
CO des H2 des
118.07
708.43
118.08
0.01
###
###
8.95
121.87
0
0
1
0
0
0
0
0
1
0
0
Theta
CO
C
0
O
0
H
0.26
CH
0
CH2
0
Temperature
pCH4
pH2O
Rate
ln(pCH4) ln(rate)
973
0.02
0.08
531.71
-3.91
6.28
973
0.02
0.08
567.6
-3.86
6.34
973
0.02
0.08
603.03
-3.82
6.4
973
0.02
0.08
638.72
-3.77
6.46
973
0.02
0.08
673.62
-3.73
6.51
973
0.03
0.08
710.78
-3.69
6.57
973
0.03
0.08
749.51
-3.65
6.62
973
0.03
0.08
784.6
-3.61
6.67
973
0.03
0.08
821.52
-3.58
6.71
973
0.03
0.08
858.26
-3.54
6.75
973
0.03
0.08
897.24
-3.51
6.8
Temperature
pCH4
pH2O
Rate
ln(pH2O) ln(rate)
973
0.03
0.06
755.71
-2.81
6.63
973
0.03
0.06
745.42
-2.76
6.61
973
0.03
0.07
735.79
-2.72
6.6
973
0.03
0.07
726.73
-2.67
6.59
973
0.03
0.07
716.76
-2.63
6.57
973
0.03
0.08
708.43
-2.59
6.56
973
0.03
0.08
700.2
-2.55
6.55
973
0.03
0.08
692.24
-2.51
6.54
973
0.03
0.08
684.28
-2.48
6.53
973
0.03
0.09
676.96
-2.44
6.52
973
0.03
0.09
671.17
-2.41
6.51
Temperature
pCH4
pH2O
Rate
1/T
963.27
0.03
0.08
646.9
965.22
0.03
0.08
658.74
967.16
0.03
0.08
671.73
969.11
0.03
0.08
683.47
971.05
0.03
0.08
695.54
973
0.03
0.08
708.43
974.95
0.03
0.08
720.74
0
0
0
0
0
0
0
ln(rate)
6.47
6.49
6.51
6.53
6.54
6.56
6.58
CH3
0
OH
0
ln(rate
7
7
7
6
6
6
-4
-4
-4
-4
-4
-4
-4
ln(rate
7
7
7
7
6
6
-3
-3
-3
-3
-3
-3
-3
ln(rate
7
7
7
7
7
6
6
7
7
7
976.89
978.84
980.78
982.73
0.03
0.03
0.03
0.03
0.08
0.08
0.08
0.08
733.62
748.21
760.36
774.07
0
0
0
0
6.6
6.62
6.63
6.65
7
6
6
6
CH+O>CHO
CHO>CH+O
CHO>CO+H
CO+H>CHO
7595.76 7600.92
0.49
5.65 1461.78
1574.7
23.61
141.69
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
H2O
CHO
0.73
ln(rate)
-4
-4
-4
-4
-4
-4
-4
-4
Slope
Correlation
1.29
1
Slope
Correlation
-0.3
-1
-3
ln(rate)
-3
-3
-3
-3
-3
-3
ln(rate)
-2
-2
-2
Slope
-8720.57
Correlation
-1
Eact
72.51 kJ/mol

H2O>H+OH
2OH>H2O+O
H2O+O>2OH
118.07
###
###
26.69 1074.02
982.55
53.29
0
0
0
0
0
0
0
0
0
0
Xrc
TSrds
CO des H2 des
181.8
1090.8
181.81
0.01
###
###
10.88
186.84
0
0
1
0
0
0
0
0
1
0
0
Theta
CO
C
0
O
0
H
0.22
CH
0
CH2
0
Temperature
pCH4
pH2O
Rate
ln(pCH4) ln(rate)
1023
0.02
0.08
823.59
-3.91
6.71
1023
0.02
0.08
876.67
-3.86
6.78
1023
0.02
0.08
929.98
-3.82
6.84
1023
0.02
0.08
983.45
-3.77
6.89
1023
0.02
0.08 1038.23
-3.73
6.95
1023
0.03
0.08 1092.96
-3.69
7
1023
0.03
0.08 1148.62
-3.65
7.05
1023
0.03
0.08 1204.54
-3.61
7.09
1023
0.03
0.08 1260.68
-3.58
7.14
1023
0.03
0.08 1316.92
-3.54
7.18
1023
0.03
0.08 1374.75
-3.51
7.23
Temperature
pCH4
pH2O
Rate
ln(pH2O) ln(rate)
1023
0.03
0.06 1157.68
-2.81
7.05
1023
0.03
0.06 1143.39
-2.76
7.04
1023
0.03
0.07 1128.86
-2.72
7.03
1023
0.03
0.07 1114.15
-2.67
7.02
1023
0.03
0.07 1102.02
-2.63
7
1023
0.03
0.08
1090.8
-2.59
6.99
1023
0.03
0.08 1078.51
-2.55
6.98
1023
0.03
0.08 1067.87
-2.51
6.97
1023
0.03
0.08
1057.7
-2.48
6.96
1023
0.03
0.09 1047.03
-2.44
6.95
1023
0.03
0.09 1036.02
-2.41
6.94
Temperature
pCH4
pH2O
Rate
1/T
1012.77
0.03
0.08 1003.64
1014.82
0.03
0.08 1020.53
1016.86
0.03
0.08 1037.91
1018.91
0.03
0.08 1054.43
1020.95
0.03
0.08 1073.14
1023
0.03
0.08
1090.8
1025.05
0.03
0.08 1108.55
0
0
0
0
0
0
0
ln(rate)
6.91
6.93
6.94
6.96
6.98
6.99
7.01
CH3
0
OH
0
ln(rate
7
7
7
7
7
6
-4
-4
-4
-4
-4
-4
-4
ln(rate
7
7
7
7
7
7
-3
-3
-3
-3
-3
-3
-3
ln(rate
7
7
7
7
7
7
7
7
1027.09
1029.14
1031.18
1033.23
0.03
0.03
0.03
0.03
0.08
1126.9
0.08 1145.44
0.08 1164.96
0.08 1182.97
0
0
0
0
7.03
7.04
7.06
7.08
7
7
7
7
CH+O>CHO
CHO>CH+O
CHO>CO+H
CO+H>CHO
4048.35 4054.19
0.42
6.27 1596.66 1772.62
18.22
200.02
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
H2O
CHO
0.77
ln(rate)
-4
-4
-4
-4
-4
-4
-4
-4
Slope
Correlation
1.26
1
Slope
Correlation
-0.27
-1
-3
ln(rate)
-3
-3
-3
-3
-3
-3
ln(rate)
-2
-2
-2
Slope
-8427.89
Correlation
-1
Eact
70.07 kJ/mol

H2O>H+OH
2OH>H2O+O
H2O+O>2OH
181.8
###
###
36.36 1158.69
993.24
52.7
0
0
0
0
0
0
0
0
0
0
Xrc
TSrds
CO des H2 des
266.02 1596.15
266.04
0.02
###
###
12.7
272.25
0
0
1
0
0
0
0
0
1
0
0
Theta
CO
C
0
O
0
H
0.19
CH
0
CH2
0
Temperature
pCH4
pH2O
Rate
ln(pCH4) ln(rate)
1073
0.02
0.08 1210.71
-3.91
7.1
1073
0.02
0.08 1287.39
-3.86
7.16
1073
0.02
0.08 1364.17
-3.82
7.22
1073
0.02
0.08 1443.25
-3.77
7.27
1073
0.02
0.08 1521.71
-3.73
7.33
1073
0.03
0.08 1600.71
-3.69
7.38
1073
0.03
0.08 1680.24
-3.65
7.43
1073
0.03
0.08 1760.11
-3.61
7.47
1073
0.03
0.08 1841.66
-3.58
7.52
1073
0.03
0.08 1922.76
-3.54
7.56
1073
0.03
0.08 2005.68
-3.51
7.6
Temperature
pCH4
pH2O
Rate
ln(pH2O) ln(rate)
1073
0.03
0.06 1684.64
-2.81
7.43
1073
0.03
0.06
1665.3
-2.76
7.42
1073
0.03
0.07 1646.56
-2.72
7.41
1073
0.03
0.07 1619.36
-2.67
7.39
1073
0.03
0.07 1612.25
-2.63
7.39
1073
0.03
0.08 1596.15
-2.59
7.38
1073
0.03
0.08 1581.46
-2.55
7.37
1073
0.03
0.08 1565.75
-2.51
7.36
1073
0.03
0.08 1551.36
-2.48
7.35
1073
0.03
0.09
1535.6
-2.44
7.34
1073
0.03
0.09 1522.95
-2.41
7.33
Temperature
pCH4
pH2O
Rate
1/T
1062.27
0.03
0.08 1476.26
1064.42
0.03
0.08 1499.24
1066.56
0.03
0.08
1523.7
1068.71
0.03
0.08 1547.46
1070.85
0.03
0.08 1570.25
1073
0.03
0.08 1596.15
1075.15
0.03
0.08 1620.76
0
0
0
0
0
0
0
ln(rate)
7.3
7.31
7.33
7.34
7.36
7.38
7.39
CH3
0
OH
0
ln(rate
8
8
7
7
7
7
-4
-4
-4
-4
-4
-4
-4
ln(rate
7
7
7
7
7
-3
-3
-3
-3
-3
-3
-3
ln(rate
8
7
7
7
7
7
7
7
1077.29
1079.44
1081.58
1083.73
0.03
0.03
0.03
0.03
0.08
0.08
0.08
0.08
1645.82
1671.19
1697.03
1721.29
0
0
0
0
7.41
7.42
7.44
7.45
7
7
7
7
CH+O>CHO
CHO>CH+O
CHO>CO+H
CO+H>CHO
2228.56 2235.04
0.36
6.84 1728.74 1988.29
14.45
280.48
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
H2O
CHO
0.8
ln(rate)
-4
-4
-4
-4
-4
-4
-4
-4
Slope
Correlation
1.24
1
Slope
Correlation
-0.25
-1
-3
ln(rate)
-3
-3
-3
-3
-3
-3
ln(rate)
-2
-2
-2
Slope
-8269.25
Correlation
-1
Eact
68.75 kJ/mol

H2O>H+OH
2OH>H2O+O
H2O+O>2OH
266.02
###
###
46.61 1219.64
957.54
50.53
0
0
0
0
0
0
0
0
0
0
Xrc
TSrds
CO des H2 des
374.08
2244.5
374.11
0.03
###
###
14.42
381.42
0
0
1
0
0
0
0
0
1
0
0
Theta
CO
C
0
O
0
H
0.16
CH
0
CH2
0
Temperature
pCH4
pH2O
Rate
ln(pCH4) ln(rate)
1123
0.02
0.08 1707.45
-3.91
7.44
1123
0.02
0.08 1814.24
-3.86
7.5
1123
0.02
0.08 1922.45
-3.82
7.56
1123
0.02
0.08
2031.3
-3.77
7.62
1123
0.02
0.08 2141.47
-3.73
7.67
1123
0.03
0.08 2252.53
-3.69
7.72
1123
0.03
0.08 2364.33
-3.65
7.77
1123
0.03
0.08 2478.67
-3.61
7.82
1123
0.03
0.08
2588
-3.58
7.86
1123
0.03
0.08 2700.45
-3.54
7.9
1123
0.03
0.08 2816.84
-3.51
7.94
Temperature
pCH4
pH2O
Rate
ln(pH2O) ln(rate)
1123
0.03
0.06 2362.13
-2.81
7.77
1123
0.03
0.06 2336.74
-2.76
7.76
1123
0.03
0.07
2312.5
-2.72
7.75
1123
0.03
0.07 2288.23
-2.67
7.74
1123
0.03
0.07 2265.81
-2.63
7.73
1123
0.03
0.08
2244.5
-2.59
7.72
1123
0.03
0.08 2223.12
-2.55
7.71
1123
0.03
0.08 2203.24
-2.51
7.7
1123
0.03
0.08 2185.72
-2.48
7.69
1123
0.03
0.09 2167.95
-2.44
7.68
1123
0.03
0.09 2149.28
-2.41
7.67
Temperature
pCH4
pH2O
Rate
1/T
1111.77
0.03
0.08 2085.22
1114.02
0.03
0.08 2117.51
1116.26
0.03
0.08 2147.96
1118.51
0.03
0.08 2179.13
1120.75
0.03
0.08 2212.06
1123
0.03
0.08
2244.5
1125.25
0.03
0.08 2276.48
0
0
0
0
0
0
0
ln(rate)
7.64
7.66
7.67
7.69
7.7
7.72
7.73
CH3
0
OH
0
ln(rate
8
8
8
7
7
7
-4
-4
-4
-4
-4
-4
-4
ln(rate
8
8
8
8
8
8
8
8
8
-3
-3
-3
-3
-3
-3
-3
ln(rate
8
8
8
8
8
8
8
8
1127.49
1129.74
1131.98
1134.23
0.03
0.03
0.03
0.03
0.08
0.08
0.08
0.08
2309.31
2342.74
2377.78
2412.66
0
0
0
0
7.74
7.76
7.77
7.79
8
8
8
8
CH+O>CHO
CHO>CH+O
CHO>CO+H
CO+H>CHO
1270.46 1277.54
0.3
7.38 1878.53 2245.54
11.86
385.94
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
H2O
CHO
0.83
ln(rate)
-4
-4
-4
-4
-4
-4
-4
-4
Slope
Correlation
1.23
1
Slope
Correlation
-0.23
-1
-3
ln(rate)
-3
-3
-3
-3
-3
-3
ln(rate)
-2
-2
-2
Slope
-8156.96
Correlation
-1
Eact
67.82 kJ/mol

H2O>H+OH
2OH>H2O+O
H2O+O>2OH
374.08
###
###
56.59 1262.55
878.97
47.09
0
0
0
0
0
0
0
0
0
0
Xrc
TSrds
CO des H2 des
509.69 3058.16
509.73
0.04
###
###
16.04
518.09
0
0
1
0
0
0
0
0
1
0
0
Theta
CO
C
0
O
0
H
0.13
CH
0
CH2
0
Temperature
pCH4
pH2O
Rate
ln(pCH4) ln(rate)
1173
0.02
0.08 2329.26
-3.91
7.75
1173
0.02
0.08 2473.58
-3.86
7.81
1173
0.02
0.08 2618.84
-3.82
7.87
1173
0.02
0.08 2767.07
-3.77
7.93
1173
0.02
0.08 2915.46
-3.73
7.98
1173
0.03
0.08 3063.59
-3.69
8.03
1173
0.03
0.08 3217.13
-3.65
8.08
1173
0.03
0.08 3366.84
-3.61
8.12
1173
0.03
0.08
3519.1
-3.58
8.17
1173
0.03
0.08 3673.74
-3.54
8.21
1173
0.03
0.08 3827.72
-3.51
8.25
Temperature
pCH4
pH2O
Rate
ln(pH2O) ln(rate)
1173
0.03
0.06 3213.62
-2.81
8.08
1173
0.03
0.06 3177.39
-2.76
8.06
1173
0.03
0.07 3147.88
-2.72
8.05
1173
0.03
0.07
3113.3
-2.67
8.04
1173
0.03
0.07 3087.76
-2.63
8.04
1173
0.03
0.08 3058.16
-2.59
8.03
1173
0.03
0.08 3027.56
-2.55
8.02
1173
0.03
0.08 3006.67
-2.51
8.01
1173
0.03
0.08 2979.74
-2.48
8
1173
0.03
0.09 2954.11
-2.44
7.99
1173
0.03
0.09 2929.89
-2.41
7.98
Temperature
pCH4
pH2O
Rate
1/T
1161.27
0.03
0.08 2851.65
1163.62
0.03
0.08 2892.44
1165.96
0.03
0.08 2930.67
1168.31
0.03
0.08
2973.1
1170.65
0.03
0.08 3016.94
1173
0.03
0.08 3058.16
1175.35
0.03
0.08 3099.22
0
0
0
0
0
0
0
ln(rate)
7.96
7.97
7.98
8
8.01
8.03
8.04
CH3
0
OH
0
ln(rate
8
8
8
8
8
8
8
8
8
-4
-4
-4
-4
-4
-4
-4
ln(rate
8
8
8
8
8
-3
-3
-3
-3
-3
-3
-3
ln(rate
8
8
8
8
8
8
8
8
1177.69
1180.04
1182.38
1184.73
0.03
0.03
0.03
0.03
0.08
0.08
0.08
0.08
3140.53
3186.66
3227.23
3272.28
0
0
0
0
8.05
8.07
8.08
8.09
8
8
8
8
CH+O>CHO
CHO>CH+O
CHO>CO+H
CO+H>CHO
750.53
758.17
0.25
7.89 2075.75
2577.8
10.13
519.83
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
H2O
CHO
0.86
ln(rate)
-4
-4
-4
-4
-4
-4
-4
-4
Slope
Correlation
1.23
1
Slope
Correlation
-0.23
-1
-3
ln(rate)
-3
-3
-3
-3
-3
-3
ln(rate)
-2
-2
-2
Slope
-8070.52
Correlation
-1
Eact
67.1 kJ/mol

H2O>H+OH
2OH>H2O+O
H2O+O>2OH
509.69
###
###
65.09 1292.48
760.22
42.52
0
0
0
0
0
0
0
0
0
0
Xrc
TSrds
CO des H2 des
675.98 4055.89
676.04
0.05
###
###
17.56
685.43
0
0
1
0
0
0
0
0
1
0
0
Theta
CO
C
0
O
0
H
0.11
CH
0
CH2
0
Temperature
pCH4
pH2O
Rate
ln(pCH4) ln(rate)
1223
0.02
0.08 3092.65
-3.91
8.04
1223
0.02
0.08 3281.67
-3.86
8.1
1223
0.02
0.08 3471.02
-3.82
8.15
1223
0.02
0.08 3671.37
-3.77
8.21
1223
0.02
0.08 3865.75
-3.73
8.26
1223
0.03
0.08 4065.09
-3.69
8.31
1223
0.03
0.08 4265.71
-3.65
8.36
1223
0.03
0.08 4467.09
-3.61
8.4
1223
0.03
0.08 4672.13
-3.58
8.45
1223
0.03
0.08 4880.39
-3.54
8.49
1223
0.03
0.08 5089.14
-3.51
8.53
Temperature
pCH4
pH2O
Rate
ln(pH2O) ln(rate)
1223
0.03
0.06 4275.64
-2.81
8.36
1223
0.03
0.06
4225.6
-2.76
8.35
1223
0.03
0.07 4180.43
-2.72
8.34
1223
0.03
0.07 4133.78
-2.67
8.33
1223
0.03
0.07 4093.43
-2.63
8.32
1223
0.03
0.08 4055.89
-2.59
8.31
1223
0.03
0.08 4017.57
-2.55
8.3
1223
0.03
0.08 3983.23
-2.51
8.29
1223
0.03
0.08 3949.88
-2.48
8.28
1223
0.03
0.09 3917.82
-2.44
8.27
1223
0.03
0.09 3887.82
-2.41
8.27
Temperature
pCH4
pH2O
Rate
1/T
1210.77
0.03
0.08 3788.86
1213.22
0.03
0.08 3840.97
1215.66
0.03
0.08 3900.28
1218.11
0.03
0.08 3946.05
1220.55
0.03
0.08 4000.46
1223
0.03
0.08 4055.89
1225.45
0.03
0.08 4108.12
0
0
0
0
0
0
0
ln(rate)
8.24
8.25
8.27
8.28
8.29
8.31
8.32
CH3
0
OH
0
ln(rate
9
8
8
8
8
8
-4
-4
-4
-4
-4
-4
-4
ln(rate
8
8
8
8
8
-3
-3
-3
-3
-3
-3
-3
ln(rate
8
8
8
8
8
8
8
1227.89
1230.34
1232.78
1235.23
0.03
0.03
0.03
0.03
0.08
0.08
0.08
0.08
4168.58
4224.78
4276.69
4334.52
0
0
0
0
8.34
8.35
8.36
8.37
8
8
8
CH+O>CHO
CHO>CH+O
CHO>CO+H
CO+H>CHO
458.11
466.22
0.22
8.33 2373.07 3040.94
9.09
685.07
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
H2O
CHO
0.89
ln(rate)
-4
-4
-4
-4
-4
-4
-4
-4
Slope
Correlation
1.23
1
Slope
Correlation
-0.23
-1
-3
ln(rate)
-3
-3
-3
-3
-3
-3
ln(rate)
-2
-2
-2
Slope
-8219.03
Correlation
-1
Eact
68.34 kJ/mol

H2O>H+OH
2OH>H2O+O
H2O+O>2OH
675.98
###
###
70.17 1311.51
602.06
36.71
0
0
0
0
0
0
0
0
0
0

Output - 1

Uploaded by

Document Information

Copyright

Available Formats

Share this document

Share or Embed Document

Sharing Options

Did you find this document useful?

Is this content inappropriate?

Copyright:

Available Formats

Output - 1

Uploaded by

Copyright:

Available Formats

Temperature

1000 1100 1200 1300

1000 1100 1200 1300

CH3 diss OH form OH diss OH+H>H2O

CH3 diss OH form OH diss OH+H>H2O

CH3 diss OH form OH diss OH+H>H2O

CH3 diss OH form OH diss OH+H>H2O

CH3 diss OH form OH diss OH+H>H2O

CH3 diss OH form OH diss OH+H>H2O

CH3 diss OH form OH diss OH+H>H2O

CH3 diss OH form OH diss OH+H>H2O

CH3 diss OH form OH diss OH+H>H2O

CH3 diss OH form OH diss OH+H>H2O

CH3 diss OH form OH diss OH+H>H2O

You might also like