基于密度泛函理论的燃煤飞灰未燃尽碳与烟气砷作用机理

凌杨; 吴江

基于密度泛函理论的燃煤飞灰未燃尽碳与烟气砷作用机理

凌杨^{1, 2},
吴江^1, ,

1.
上海电力大学能源与机械工程学院, 上海 200090
2.
上海理工大学能源与动力工程学院, 上海 200093

基金项目:

国家重点研发计划 2018YFB0605103

国家自然科学基金 52076126

上海市自然科学基金 18ZR1416200

详细信息

中图分类号: X511
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出版历程
- 收稿日期: 2020-09-10
- 修回日期: 2020-10-21
- 网络出版日期: 2021-01-23
- 刊出日期: 2020-11-10

Interaction mechanism between unburned carbon in coal-fired fly ash and arsenic in flue gas based on the density functional theory

LING Yang^{1, 2},
WU Jiang^{1
, ,}

1.
College of Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, China
2.
School of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China

Funds:

National Key Research and Development Program 2018YFB0605103

National Natural Science Foundation of China 52076126

Natural Science Foundation of Shanghai 18ZR1416200

More Information

Corresponding author: WU Jiang, E-mail:wjcfd2002@163.com

摘要

摘要: 基于密度泛函理论研究了燃煤飞灰中未燃尽碳（unburned carbon，UBC）组分对气态单质砷As及其氧化物AsO、AsO₂和As₂O₃的作用机理。结果表明，单质砷优先吸附于碳桥位，吸附能在（-5.95）-（-5.88）eV。AsO分子中的砷、氧原子分别与碳原子成键时，吸附构型最稳定，吸附能最低为-7.87 eV。当AsO₂在未燃尽碳表面解离形成一个AsO和表面活性氧时，体系最稳定，吸附能为-10.65 eV。当三角双锥As₂O₃分子以两个氧原子首先碰撞未燃尽碳表面时，将解离形成AsO和AsO₂小分子，并分别与表面碳成键，此时体系吸附能相较于未解离情形而言显著降低，达到-10.64 eV。飞灰未燃尽碳与AsO或AsO₂小分子的结合较紧密，局部倾向于形成特殊的五元环结构。毒性最强的三价态砷As₂O₃，相较于As、AsO和AsO₂而言，化学性质稳定，不易发生吸附。将其催化裂解为AsO、AsO₂小分子，有望成为可行的燃煤电厂烟气砷污染控制措施。
- 燃煤飞灰 /
- 未燃尽碳 /
- 烟气砷 /
- 密度泛函理论
Abstract: The interaction mechanism between the unburned carbon in fly ash and the arsenic pollutants in flue gas such as As, AsO, AsO₂ and As₂O₃ was studied based on the density functional theory. The results show that the elemental arsenic is preferentially adsorbed at the carbon bridge site, with an adsorption energy in the range (-5.95)-(-5.88) eV; the AsO molecule preferentially combines with the unburned carbon in a way that the arsenic and oxygen atoms are bound with the surface carbon atoms respectively, forming a most stable configuration with an adsorption energy of -7.87 eV. When AsO₂ is dissociated on the unburned carbon surface and form an AsO molecule and a surface reactive oxygen species, the system is the most stable, possessing an adsorption energy of -10.65 eV. While once the two oxygen atoms in a trigonal bipyramid As₂O₃ molecule first collide with the unburned carbon surface, it will be dissociated to small molecules of AsO and AsO₂, forming a covalent bond with surface carbon. The adsorption energy is significantly reduced to -10.64 eV, compared with the undissociated case. The unburned carbon in fly ash is easy to bind with AsO or AsO₂ small molecules, which locally tends to form a special five-member ring structure. Compared with As, AsO and AsO₂, the most toxic trivalent arsenic As₂O₃ is chemically stable and not easy to adsorb. Catalytic pyrolysis of As₂O₃ into small molecules of AsO and AsO₂ is expected to be a feasible measure to control the arsenic pollution in coal-fired power plants flue gas.
- coal-firedfly ash /
- unburned carbon /
- flue gas arsenic /
- density functional theory

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图 1 未燃尽碳模型示意图

Figure 1 Schematic diagram of the unburned carbon model

(the gray balls denote carbon, the white balls denote hydrogen, and the same below)

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图 2 气态单质砷及其氧化物结构示意图

Figure 2 Schematic diagram of gaseous arsenic and its oxides

(the purple balls denote arsenic, the red balls denote oxygen, and the same below)

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图 3 气态单质砷吸附于未燃尽碳的初始构型

Figure 3 Initial configuration of gaseous elemental arsenic adsorbed on the unburned carbon

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图 4 气态单质砷吸附于未燃尽碳的最终构型

Figure 4 Final configuration of gaseous elemental arsenic adsorbed on the unburned carbon

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图 5 气态AsO分子吸附于未燃尽碳的初始构型

Figure 5 Initial configuration of gaseous AsO molecule adsorbed on the unburned carbon

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图 6 气态AsO分子吸附于未燃尽碳的最终构型

Figure 6 Final configuration of gaseous AsO molecule adsorbed on the unburned carbon

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图 7 气态AsO₂分子吸附于未燃尽碳的初始构型

Figure 7 Initial configuration of gaseous AsO₂ molecule adsorbed on the unburned carbon

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图 8 气态AsO₂分子吸附于未燃尽碳的最终构型

Figure 8 Final configuration of gaseous AsO₂ molecule adsorbed on the unburned carbon

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图 9 气态As₂O₃分子吸附于未燃尽碳的初始构型

Figure 9 Initial configuration of gaseous As₂O₃ molecule adsorbed on the unburned carbon

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图 10 气态As₂O₃分子吸附于未燃尽碳的最终构型

Figure 10 Final configuration of gaseous As₂O₃ molecule adsorbed on the unburned carbon

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图 11 气态AsO分子与洁净未燃尽碳的态密度

Figure 11 Density of states for gaseous AsO molecule and a clean unburned carbon

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图 12 吸附态AsO与吸附后未燃尽碳的态密度

Figure 12 Density of states for the adsorbed AsO and the unburned carbon after adsorption

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图 13 气态AsO分子吸附于未燃尽碳的前沿分子轨道

Figure 13 Frontier molecular orbital of gaseous AsO molecule adsorbed on the unburned carbon

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表 1 气态砷氧化物分子的键长或原子间距

Table 1 Bond length or interatomic distance of thegaseous arsenic oxide molecules

Species	Bond length or interatomic distance /nm
AsO	As-O
	0.1667
AsO₂	As-O(1)	As-O(2)
	0.1680	0.1680
As₂O₃	As(1)-As(2)	As(1)-O(1)	As(1)-O(2)	As(1)-O(3)	As(2)-O(1)	As(2)-O(2)	As(2)-O(3)
	0.2452	0.1897	0.1894	0.1897	0.1895	0.1900	0.1896

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表 2 气态砷氧化物分子的Mulliken电荷分布

Table 2 Mulliken atomic charges of thegaseous arsenic oxide molecules

Species	Mulliken atomic charges /e
Species	As or As(1)	O or O(1)	O(2)	O(3)	As(2)
AsO	0.493	-0.493
AsO₂	0.906	-0.453	-0.453
As₂O₃	0.822	-0.548	-0.548	-0.548	0.822

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表 3 几何优化结果与相应吸附能

Table 3 Geometric optimization results and the corresponding adsorption energy

Species	Initial configuration	Final configuration	Adsorption energy E/eV
As	Ⅰ	model B1	-5.95
	Ⅱ and Ⅲ	model B2	-5.88
AsO	Ⅰ	model C1	-4.17
	Ⅱ and Ⅲ	model C2	-4.10
	Ⅳ, Ⅴ, Ⅵ and Ⅶ	model D1	-7.64
	Ⅷ and Ⅸ	model D2	-7.87
	Ⅹ	model D3	-7.80
AsO₂	Ⅰ and Ⅱ	model E1	-6.36
	Ⅲ	model E2	-6.08
	Ⅳ	model F	-3.98
	Ⅴ	model G	-3.24
	Ⅵ	model H	-10.65
	Ⅶ	model I	-7.25
As₂O₃	Ⅰ	model J1	-3.60
	Ⅱ	model J2	-3.59
	Ⅲ	model K	-0.83
	Ⅳ	model L	-3.59
	Ⅴ	model M	-10.64
	Ⅵ	model N	-5.37

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表 4 不同吸附构型下未燃尽碳表面键长

Table 4 Bond length of unburned carbon surface under different adsorption configuration

Model	Bond length /nm
Model	C(1)-C(2)	C(2)-C(3)	C(3)-C(4)	C(4)-C(5)	C(5)-C(6)	C(6)-C(7)	C(7)-C(8)	C(8)-C(9)
A	0.1367	0.1400	0.1386	0.1384	0.1395	0.1386	0.1398	0.1371
B1	0.1389	0.1400	0.1427	0.1427	0.1378	0.1398	0.1396	0.1372
B2	0.1375	0.1395	0.1416	0.1411	0.1411	0.1416	0.1395	0.1375
C1	0.1381	0.1392	0.1440	0.1425	0.1371	0.1399	0.1395	0.1372
C2	0.1377	0.1390	0.1413	0.1424	0.1395	0.1404	0.1394	0.1373
D1	0.1425	0.1425	0.1398	0.1438	0.1372	0.1396	0.1398	0.1369
D2	0.1378	0.1385	0.1444	0.1420	0.1399	0.1434	0.1387	0.1376
D3	0.1369	0.1396	0.1398	0.1369	0.1448	0.1420	0.1407	0.1411
E1	0.1374	0.1389	0.1426	0.1394	0.1423	0.1438	0.1381	0.1380
E2	0.1366	0.1399	0.1395	0.1374	0.1432	0.1393	0.1428	0.1421
F	0.1373	0.1396	0.1419	0.1420	0.1386	0.1394	0.1398	0.1370
G	0.1374	0.1396	0.1411	0.1394	0.1395	0.1411	0.1396	0.1373
H	0.1412	0.1408	0.1407	0.1402	0.1452	0.1471	0.1381	0.1381
I	0.1375	0.1395	0.1431	0.1428	0.1428	0.1430	0.1396	0.1375
J1	0.1387	0.1405	0.1399	0.1409	0.1384	0.1393	0.1398	0.1368
J2	0.1374	0.1394	0.1409	0.1400	0.1400	0.1408	0.1395	0.1374
K	0.1377	0.1411	0.1383	0.1384	0.1412	0.1407	0.1403	0.1373
L	0.1370	0.1403	0.1387	0.1384	0.1396	0.1389	0.1400	0.1374
M	0.1401	0.1400	0.1438	0.1428	0.1417	0.1414	0.1408	0.1411
N	0.1371	0.1400	0.1410	0.1417	0.1417	0.1413	0.1402	0.1370

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表 5 吸附质的键长或原子间距

Table 5 Bond length or interatomic distance of the adsorbate

Species	Model	Bond length or interatomic distance /nm
		As-C(2)	As-C(4)	As-C(6)
As	B1	0.2091	0.1939
	B2		0.2009	0.2009
		As-C(2)	As-C(4)	As-C(6)	As-O
AsO	C1	0.2058	0.1884		0.1661
	C2		0.1926	0.2012	0.1661
		As-C(2)	As-C(4)	As-C(6)	As-O	O-C(4)	O-C(6)	O-C(8)
	D1	0.1890			0.1906	0.1333
	D2		0.1878		0.1908		0.1335
	D3			0.1875	0.1905			0.1344
		As-C(4)	As-C(6)	As-C(8)	As-O(1)	As-O(2)	O(1)-C(4)	O(1)-C(6)
AsO₂	E1		0.1839		0.1866	0.1657	0.1360
	E2			0.1848	0.1865	0.1661		0.1358
	F	0.1916			0.1662	0.1664
	G	0.2179	0.2201		0.1693	0.1694
		As-C(4)	As-O(1)	As-O(2)	O(1)-C(2)	O(1)-C(4)	O(2)-C(6)
	H	0.1880	0.1980	0.2663	0.1340		0.1260
	I		0.1888	0.1890		0.1334	0.1334
		As(2)-C(2)	As(2)-C(4)	As(2)-C(6)
As₂O₃	J1	0.2045	0.2003
	J2		0.2023	0.2019
		O(1)-C(4)	O(1)-C(6)
	K	0.2238
	L	0.2804	0.2947
		As(1)-C(2)	As(2)-C(6)	As(1)-O(1)	As(1)-O(3)	As(2)-O(1)	As(2)-O(2)	O(1)-C(4)	O(2)-C(8)
	M	0.2034	0.1891	0.2205	0.1680	0.2900	0.1932	0.1298	0.1345
		As(1)-C(4)	As(2)-C(6)	As(1)-As(2)	As(1)-O(1)	As(1)-O(2)	As(1)-O(3)	As(2)-O(1)	As(2)-O(3)	O(1)-O(2)
	N	0.1945	0.1989	0.2679	0.1845	0.1644	0.1843	0.1898	0.1896	0.2510

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表 6 不同吸附构型的Mulliken电荷分布

Table 6 Mulliken atomic charges of different adsorption configuration

Model	Mulliken atomic charges /e
Model	C(1)	C(2)	C(3)	C(4)	C(5)	C(6)	C(7)	C(8)	C(9)	As or As(1)	O or O(1)	O(2)	O(3)	As(2)
A	-0.208	0.001	0.021	-0.046	0.011	-0.046	0.024	-0.001	-0.208
B1	-0.333	-0.053	0.209	-0.095	-0.078	-0.016	-0.033	0.023	-0.273	0.132
B2	-0.274	0.001	-0.070	-0.084	0.196	-0.083	-0.071	0.001	-0.274	0.115
C1	-0.329	-0.023	0.187	-0.086	-0.067	-0.041	-0.029	0.023	-0.272	0.592	-0.467
C2	-0.270	-0.020	-0.050	-0.078	0.175	-0.062	-0.054	-0.019	-0.270	0.590	-0.462
D1	-0.275	-0.141	0.070	0.336	-0.070	-0.028	-0.043	0.002	-0.278	0.339	-0.473
D2	-0.283	-0.016	-0.001	-0.177	0.060	0.326	-0.044	0.023	-0.276	0.345	-0.487
D3	-0.275	0.022	-0.036	-0.033	-0.019	-0.179	0.084	0.342	-0.296	0.359	-0.496
E1	-0.275	0.017	-0.036	0.297	0.055	-0.157	0.002	-0.027	-0.280	0.813	-0.487	-0.462
E2	-0.273	0.028	-0.028	-0.009	-0.051	0.295	0.063	-0.127	-0.286	0.800	-0.482	-0.468
F	-0.285	0.062	0.026	-0.181	0.006	0.051	-0.045	0.048	-0.273	0.943	-0.507	-0.504
G	-0.272	0.069	-0.086	-0.050	0.138	-0.051	-0.088	0.070	-0.272	0.806	-0.507	-0.504
H	-0.294	0.334	0.073	-0.169	-0.023	0.289	-0.073	0.025	-0.271	0.445	-0.500	-0.431
I	-0.276	0.021	-0.040	0.333	-0.104	0.334	-0.040	0.021	-0.275	0.495	-0.498	-0.498
J1	-0.319	-0.082	0.160	-0.104	-0.075	0.002	-0.032	0.039	-0.271	0.708	-0.565	-0.550	-0.556	1.070
J2	-0.270	0.027	-0.067	-0.106	0.148	-0.103	-0.062	0.020	-0.270	0.708	-0.562	-0.551	-0.556	1.068
K	-0.277	-0.053	-0.032	0.138	-0.065	-0.116	-0.049	0.045	-0.276	0.842	-0.538	-0.548	-0.550	0.858
L	-0.274	0.001	-0.028	0.045	-0.058	0.010	-0.024	0.003	-0.274	0.831	-0.546	-0.550	-0.550	0.835
M	-0.267	-0.106	0.042	0.319	-0.029	-0.176	0.076	0.341	-0.293	0.614	-0.496	-0.497	-0.561	0.444
N	-0.288	0.066	0.021	-0.157	0.076	-0.132	0.048	0.000	-0.288	1.065	-0.575	-0.519	-0.575	0.626

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