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
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