Citation: WANG Ruo-Xi, ZHANG Dong-Ju, LIU Cheng-Bu. Theoretical Study of Adsorption of Chlorinated Phenol Pollutants on Co-Doped Boron Nitride Nanotubes[J]. Acta Physico-Chimica Sinica, ;2015, 31(5): 877-884. doi: 10.3866/PKU.WHXB201503161 shu

Theoretical Study of Adsorption of Chlorinated Phenol Pollutants on Co-Doped Boron Nitride Nanotubes

1.
1 Criminal Scientific and Technological Department, Shandong Police College, Jinan 250014, P. R. China;
2 Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China

Received Date: 17 October 2014
Available Online: 16 March 2015
Fund Project: 国家自然科学基金(21273131) (21273131) 山东省高等学校科技计划项目(J11LB08) (J11LB08)山东省自然科学基金(ZR2013BM019)资助 (ZR2013BM019)

Chlorinated phenols (CPs) are the main precursors for forming the persistent organic pollutants dioxins and have strong teratogenicity, carcinogenicity, and mutagenicity. To explore the novel material for the removal or detection of these pollutants, we used density functional theory calculations to investigate the adsorption behaviors and interaction mechanisms of 2-chlorophenol (2-CP), 2,4,6-trichlorophenol (TCP), and pentachlorophenol (PCP) on pristine and Co-doped (8,0) single-walled boron nitride nanotubes (denoted by BNNT and Co-BNNT, respectively). The results show that compared with BNNT, Co-BNNT introduces local states near the Fermi levels, and has a smaller band gap. BNNT physisorbs 2-CP, TCP, and PCP molecules, whereas Co-BNNT presents chemisorption towards them. Charge-transfer between Co-BNNT and molecules can be clearly observed and the electronic densities of states of the doped systems change significantly near the Fermi levels after adsorption of molecules. Doping with Co atom significantly increases the electronic transport capability of BNNT and enhances the adsorption reactivity of the tube to CPs. Co-BNNT is expected to be a potential material for removing or detecting CPs pollutants.
- Boron nitride nanotube,
- Co doping,
- Chlorinated phenol,
- Adsorption,
- Density functional theory
1. [1]
  
  (1) Kauffman, D. R.; Sorescu, D. C.; Schofield, D. P.; Allen, B. L.; Jordan, K. D.; Star, A. Nano Lett. 2010, 10, 958. doi: 10.1021/nl903888c
2. [2]
  (2) Girao, E. C.; Fagan, S. B.; Zanella, I.; Filho, A. G. S. Journal of Hazardous Materials 2010, 184, 678. doi: 10.1016/j.jhazmat.2010.08.091
3. [3]
  (3) Chen, G. C.; Shan, X. Q.; Pei, Z. G.; Wang, H. H.; Zheng, L. R.; Zhang, J.; Xie, Y. N. Journal of Hazardous Materials 2011, 188, 156. doi: 10.1016/j.jhazmat.2011.01.095
4. [4]
  (4) Rubio, A.; Corkill, J. L.; Cohen, M. L. Phys. Rev. B 1994, 49, 5081. doi: 10.1103/PhysRevB.49.5081
5. [5]
  (5) Chopra, N. G.; Luyken, R. J.; Cherrey, K.; Crespi, V. H.; Cohen, M. L.; Louie, S. G.; Zettl, A. Science 1995, 269, 966. doi: 10.1126/science.269.5226.966
6. [6]
  (6) Ma, R. Z.; Bando, Y.; Zhu, H.W.; Sato, T.; Xu, C.; Wu, D. H. J. Am. Chem. Soc. 2002, 124, 7672. doi: 10.1021/ja026030e
7. [7]
  (7) Gao, Y, F.; Meng, Q. Y.; Zhang, L.; Liu, J. Q.; Jing, Y. H. Acta Phys. -Chim. Sin. 2012, 28, 1077. [高宇飞, 孟庆元, 张璐, 刘甲秋, 荆宇航. 物理化学学报, 2012, 28, 1077.] doi: 10.3866/PKU.WHXB201202273
8. [8]
  (8) Zhao, J. X.; Ding, Y. H. J. Chem. Phys. 2009, 131, 014706. doi: 10.1063/1.3167409
9. [9]
  (9) Choi, H.; Park, Y. C.; Kim, Y. H.; Lee, Y. S. J. Am. Chem. Soc. 2011, 133, 2084. doi: 10.1021/ja1101807
10. [10]
  (10) Yu, Y. L.; Chen, H.; Liu, Y.; Li, L. H.; Chen, Y. Electrochemistry Communications 2013, 30, 29. doi: 10.1016/j.elecom.2013.01.026
11. [11]
  (11) Wu, X. J.; Yang, J. L.; Zeng, X. C. J. Am. Chem. Soc. 2006, 128, 12001. doi: 10.1021/ja063653+
12. [12]
  (12) Chen, R. Z.; Zhi, C. Y.; Yang, H.; Bando, Y.; Zhang, Z. Y.; Sugiur, N.; lberg, D. J. Colloid Interface Sci. 2011, 359, 261. doi: 10.1016/j.jcis.2011.02.071
13. [13]
  (13) Ponraj, S. B.; Chen, Z. Q.; Li, L. H.; Shankaranarayanan, J. S.; Rajmohan, G. D.; Plessis, J. D.; Sinclair, A. J.; Chen, Y.; Wang, X. G.; Kanwar, J. R.; Dai, X. J. Langmuir 2014, 30, 10712. doi: 10.1021/la502960h
14. [14]
  (14) Zhao, J. X.; Ding, Y. H. Diamond and Related Mater. 2010, 19, 1073. doi: 10.1016/j.diamond.2010.03.011
15. [15]
  (15) Anota, E. C.; Cocoletzi, G. H. J. Mol. Model 2013, 19, 2335. doi: 10.1007/s00894-013-1782-3
16. [16]
  (16) Fan, Y.; Wang, Y. S.; Lou, J. S.; Xu, S. F.; Zhang, L. G.; An, L. N. J. Am. Ceram. Soc. 2006, 89, 740. doi: 10.1111/jace.2006.89.issue-2
17. [17]
  (17) Wang, Q.; Liu, Y. J.; Zhao, J. X. J. Mol. Model. 2013, 19, 1143. doi: 10.1007/s00894-012-1662-2
18. [18]
  (18) Beheshtian, J.; Peyghan, A. A.; Tabar, M. B.; Bagheri, Z. Appl. Surf. Sci. 2013, 266, 182. doi: 10.1016/j.apsusc.2012.11.128
19. [19]
  (19) Wu, X. J.; Yang, J. L.; Hou, J. G.; Zhu, Q. S. J. Chem. Phys. 2006, 124, 54706. doi: 10.1063/1.2162897
20. [20]
  (20) Wu, X. J.; Yang, J. L.; Zeng, X. C. J. Chem. Phys. 2006, 125, 044704. doi: 10.1063/1.2210933
21. [21]
  (21) Tang, C. C.; Bando, Y.; Huang, Y.; Yue, S. L.; Gu, C. Z.; Xu, F. F.; lberg, D. J. Am. Chem. Soc. 2005, 127, 6552. doi: 10.1021/ja042388u
22. [22]
  (22) Wang, R. X.; Zhang, D. J.; Liu, Y. J.; Liu, C. B. Nanotechnology 2009, 20, 505704. doi: 10.1088/0957-4484/20/50/505704
23. [23]
  (23) Xie, Y.; Zhang, J. M. Comput. Theor. Chem. 2011, 976, 215. doi: 10.1016/j.comptc.2011.08.031
24. [24]
  (24) Li, X. M.; Tian, W. Q.; Dong, Q.; Huang, X. R.; Sun, C. C.; Jiang, L. Comput. Theor. Chem. 2011, 964, 199. doi: 10.1016/j.comptc.2010.12.026
25. [25]
  (25) Zhao, J. X.; Ding, Y. H. J. Phys. Chem. C 2008, 112, 5778. doi: 10.1021/jp7121196
26. [26]
  (26) Tontapha, S.; Ruangpornvisuti, V.; Wanno, B. J Mol. Model. 2013, 19, 239. doi: 10.1007/s00894-012-1537-6
27. [27]
  (27) Shao, P.; Kuang, X. Y.; Ding, L. P.; Yang, J.; Zhong, M. M. Appl. Surf. Sci. 2013, 285, 350. doi: 10.1016/j.apsusc.2013.08.061
28. [28]
  (28) Morais, P. D.; Stoichev, T.; Basto, M.; Vasconcelos, M. Talanta 2012, 89, 1. doi: 10.1016/j.talanta.2011.12.044
29. [29]
  (29) Becker, R.; Buge, H. G.; Win, T. Chemosphere 2002, 47, 1001. doi: 10.1016/S0045-6535(02)00004-8
30. [30]
  (30) Chen, G. C.; Shan, X. Q.; Wang, Y. S.; Wen, B.; Pei, Z. G.; Xie, Y. N.; Liu, T.; Pignatello, J. J. Water Res. 2009, 43, 2409. doi: 10.1016/j.watres.2009.03.002
31. [31]
  (31) Long, R. Q.; Yang, R. T. J. Am. Chem. Soc. 2001, 123, 2058. doi: 10.1021/ja003830l
32. [32]
  (32) Zolgharnein, J.; Shariatmanesh, T.; Babaei, A. Sensors and Actuators B 2013, 186, 536. doi: 10.1016/j.snb.2013.06.040
33. [33]
  (33) Zheng, Y. Q.; Yang, C. Z.; Zhang, J. D.; Pu, W. H.; Long, F.; Chen, X. F. Chinese Journal of Analysis Laboratory 2008, 27 (10), 1. [郑燕琼, 杨昌柱, 张敬东, 濮文虹, 龙峰, 陈晓峰. 分析试验室, 2008, 27 (10), 1.]
34. [34]
  (34) Modi, A.; Koratkar, N.; Lass, E.; Wei, B.; Ajayan, P. M. Nature 2003, 424, 171. doi: 10.1038/nature01777
35. [35]
  (35) Fu, M. Z.; Xing, H. Z.; Chen, X. F.; Zhao, R. S.; Zhi, C. Y.; Wu, C. L. Anal. Bioanal. Chem. 2014, 406, 5751. doi: 10.1007/s00216-014-8032-0
36. [36]
  (36) Delley, B. J. Chem. Phys. 2000, 113, 7756. doi: 10.1063/1.1316015
37. [37]
  (37) Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244. doi: 10.1103/PhysRevB.45.13244
38. [38]
  (38) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188. doi: 10.1103/PhysRevB.13.5188
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