Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (5): 877-884.doi: 10.3866/PKU.WHXB201503161

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

WANG Ruo-Xi1, ZHANG Dong-Ju2, LIU Cheng-Bu2   

  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:2014-10-17 Revised:2015-03-13 Published:2015-05-08
  • Contact: ZHANG Dong-Ju E-mail:zhangdj@sdu.edu.cn
  • Supported by:

    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).

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: Boron nitride nanotube, Co doping, Chlorinated phenol, Adsorption, Density functional theory

MSC2000: 

  • O641