物理化学学报Issue(5)：877-884,8.DOI:10.3866/PKU.WHXB201503161
钴掺杂氮化硼纳米管吸附氯酚类污染物的理论研究
Theoretical Study of Adsorption of Chlorinated Phenol Pollutants on Co-Doped Boron Nitride Nanotubes
摘要
Abstract
Chlorinated phenols (CPs) are the main precursors for forming the persistent organic pol utants dioxins and have strong teratogenicity, carcinogenicity, and mutagenicity. To explore the novel material for the removal or detection of these pol utants, 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-wal ed 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 smal er 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 pol utants.关键词
氮化硼纳米管/钴掺杂/氯酚/吸附/密度泛函理论Key words
Boron nitride nanotube/Co doping/Chlorinated phenol/Adsorption/Density functional theory分类
化学化工引用本文复制引用
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,(5):877-884,8.基金项目
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).国家自然科学基金(21273131),山东省高等学校科技计划项目(J11LB08)和山东省自然科学基金(ZR2013BM019)资助 （21273131）
