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Acta Phys. Chim. Sin.  2015, Vol. 31 Issue (5): 877-884    DOI: 10.3866/PKU.WHXB201503161
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Theoretical Study of Adsorption of Chlorinated Phenol Pollutants on Co-Doped Boron Nitride Nanotubes
WANG Ruo-Xi1, ZHANG Dong-Ju2, LIU Cheng-Bu2
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
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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 wordsBoron nitride nanotube      Co doping      Chlorinated phenol      Adsorption      Density functional theory     
Received: 17 October 2014      Published: 16 March 2015
MSC2000:  O641  
Fund:  

The project was supported by the National Natural Science Foundation of China (21273131), Shandong Province Higher Educational Science and Technology Program, China (J11LB08), and Shandong Provincial Natural Science Foundation, China (ZR2013BM019).

Corresponding Authors: ZHANG Dong-Ju     E-mail: zhangdj@sdu.edu.cn
Cite this article:

WANG Ruo-Xi, ZHANG Dong-Ju, LIU Cheng-Bu. Theoretical Study of Adsorption of Chlorinated Phenol Pollutants on Co-Doped Boron Nitride Nanotubes. Acta Phys. Chim. Sin., 2015, 31(5): 877-884.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB201503161     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2015/V31/I5/877

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