Study on NO Heterogeneous Reduction Mechanism under Gasification Condition

Table 1

Optimized parameters for the selected bonds of the structures involved in the NO heterogeneous reduction pathways.

Species	Bond	Length (Å)	Population
IM1	C(2)-O(8)	1.277	0.387
	C(4)-O9	1.263	0.453
	C(6)-N(10)	1.358	0.261
	N(10)-O(11)	1.221	0.184
IM2	C(2)-O(8)	1.269	0.405
	C(4)-O9	1.267	0.420
	C(6)-N(10)	1.340	0.342
	N(10)-O(11)	1.423	0.012
	O(11)-C(12)	1.333	0.159
	C(12)-O(13)	1.189	0.491
IM3	C(2)-O(8)	1.238	0.555
	C(4)-O9	1.359	0.192
	O9-N(10)	1.430	0.144
	N(10)-C(6)	1.336	0.299
IM4	C(2)-O(8)	1.233	0.548
	C(4)-O9	1.340	0.309
	C(6)-N(10)	1.321	0.387
	O9-C(11)	1.437	0.206
	C(11)-N(10)	1.377	0.331
	C(11)-O(12)	1.201	0.622
IM4-1	C(2)-O(8)	1.233	0.580
	C(4)-O9	1.372	0.207
	C(6)-N(10)	1.398	0.026
	N(10)-N(11)	1.339	0.035
	N(11)-O(12)	1.214	0.287
IM4-2	C(2)-O(8)	1.274	0.398
	C(4)-O9	1.260	0.451
	C(6)-N(10)	1.381	0.306
	N(10)-C(11)	1.207	0.548
	C(11)-O(12)	1.177	0.592
IM4-3	C(2)-O(8)	1.232	0.571
	C(6)-N9	1.297	0.418
	C(11)-N9	3.018	0.012
	C(11)-O(12)	1.167	0.587
	C(11)-O(10)	1.171	0.562
IM5	C(1)-C(2)	1.468	0.362
	C(2)-C(3)	1.489	0.196
	C(3)-C(4)	1.373	0.338
	C(4)-C(5)	1.387	0.302
	C(5)-C(6)	1.465	0.278
	C(6)-C(7)	1.454	0.340
	C(2)-O(8)	1.232	0.572
	C(6)-N(9)	1.297	0.445
IM6	C(2)-O(8)	1.243	0.512
	C(4)-O(9)	1.241	0.560
	C(6)-N(10)	1.339	0.182
	N(10)-N(11)	1.146	0.542
IM7	C(2)-O(8)	1.357	0.194
	C(4)-N(9)	1.362	0.108
	C(6)-N(10)	1.301	0.436
	N(9)-O(11)	1.214	0.283
IM8	C(2)-O(8)	1.382	0.164
	C(4)-N(9)	1.377	0.085
	C(6)-N(10)	1.280	0.512
	N(9)-O(11)	1.426	0.033
	O(8)-N(9)	1.423	0.130
	O(11)-C(12)	1.321	0.156
	C(12)-O(13)	1.187	0.491
IM9	C(2)-O(8)	1.360	0.178
	N(9)-O(8)	1.435	0.125
	C(4)-N(9)	1.330	0.342
	C(6)-N(10)	1.311	0.002
IM10	C(2)-O(8)	1.225	0.558
	C(4)-N(9)	1.449	0.225
	N(9)-N(10)	1.285	0.300
	C(6)-N(10)	1.441	0.174
IM11	C(2)-O(9)	1.247	0.533
	C(4)-N(9)	1.340	0.190
	N(9)-N(10)	1.139	0.562
IM12	C(2)-O(8)	1.229	0.570
	C(4)-O(9)	1.375	0.255
	C(6)-O(10)	1.377	0.218
	C(11)-O(9)	1.366	0.263
	C(11)-O(10)	1.368	0.259
	C(11)-O(12)	1.191	0.648