Interaction mechanism between unburned carbon in coal-fired fly ash and arsenic in flue gas based on the density functional theory
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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。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.
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Key words:
- coal-firedfly ash /
- unburned carbon /
- flue gas arsenic /
- density functional theory
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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 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 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 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 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 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 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 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 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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