标题:Theoretical study of the adsorption of pentachlorophenol on the pristine and Fe-doped boron nitride nanotubes
作者:Wang, Ruo-xi; Zhang, Dong-ju; Zhu, Rong-xiu; Liu, Cheng-bu
作者机构:[Wang, Ruo-xi] Shandong Police Coll, Criminal Sci & Technol Dept, Jinan 250014, Peoples R China.; [Zhang, Dong-ju; Zhu, Rong-xiu; Liu, Cheng-bu] Sha 更多
通讯作者:Zhang, DJ
通讯作者地址:[Zhang, DJ]Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China.
来源:JOURNAL OF MOLECULAR MODELING
出版年:2014
卷:20
期:2
DOI:10.1007/s00894-014-2093-z
关键词:Adsorption; Boron nitride nanotubes; Density functional theory; Fe; doping; Pentachlorophenol
摘要:To explore the novel application of boron nitride nanotubes (BNNTs), we investigated the interaction of pentachlorophenol (PCP) pollutant with the pristine and Fe doped (Fe-doped) (8, 0) single-walled BNNTs by performing density functional theory calculations. Compared with the weak physisorption on the pristine BNNT, PCP molecule presents strong chemisorption on the Fe-doped BNNT. The calculated data for the electronic properties indicate that doping Fe atom into the BNNT significantly improves the electronic transport property of BNNT, induces magnetism in the BNNT, and increases its adsorption sensitivity toward PCP molecule. It is suggested that doping BNNTs with Fe is an available strategy for improving the properties of BNNTs, and that Fe-doped BNNT would be a potential resource for adsorbing PCP pollutant in environments.
收录类别:SCOPUS;SCIE
WOS核心被引频次:8
Scopus被引频次:5
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84893195006&doi=10.1007%2fs00894-014-2093-z&partnerID=40&md5=75a0d43d9be6f853423355e9487c1f3e
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