钴掺杂氮化硼纳米管吸附氯酚类污染物的理论研究

引用本文: 王若曦, 张冬菊, 刘成卜. 钴掺杂氮化硼纳米管吸附氯酚类污染物的理论研究[J]. 物理化学学报, 2015, 31(5): 877-884. doi: 10.3866/PKU.WHXB201503161 shu

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

钴掺杂氮化硼纳米管吸附氯酚类污染物的理论研究

基金项目:
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)

摘要:

氯酚(CPs)类污染物是形成持久性有机污染物二噁英的先驱物, 具有较强的致畸、致癌和致突变性. 为探索去除或检测这类污染物的新型材料, 应用密度泛函理论研究了(8,0)单壁氮化硼纳米管(BNNT)和Co掺杂的(8,0)单壁氮化硼纳米管(Co-BNNT)对2-氯酚(2-CP)、2,4,6-三氯酚(TCP)、五氯酚(PCP)的吸附行为及作用机制. 结果表明, 与BNNT相比, Co-BNNT费米能级附近出现杂化态, 带隙明显减小. BNNT对2-CP、TCP和PCP呈现物理吸附, 而Co-BNNT对三种氯酚则是化学吸附, 纳米管与分子间发生了明显的电荷转移, 体系态密度在费米能级附近发生了明显变化. Co原子掺杂明显增强了BNNT的电子输运能力, 提高了纳米管对氯酚的吸附活性. Co-BNNT有望是去除或检测氯酚类污染物的潜在资源.

关键词:

English

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: 08 May 2015
Fund Project:
国家自然科学基金(21273131)

山东省高等学校科技计划项目(J11LB08)

山东省自然科学基金(ZR2013BM019)资助

Abstract:

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.

Key words:

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
  (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(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(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(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(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(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(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(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(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(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+(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(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(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(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(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(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(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(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(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(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(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(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(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(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(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(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(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(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(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(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(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(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.](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(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(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(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(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
  (38) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188. doi: 10.1103/PhysRevB.13.5188

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沈阳化工大学材料科学与工程学院沈阳 110142

钴掺杂氮化硼纳米管吸附氯酚类污染物的理论研究

English

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

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

钴掺杂氮化硼纳米管吸附氯酚类污染物的理论研究

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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