标题：DFT study of the adsorption of 2,3,7,8-tetrachlorodibenzo-p-dioxin on pristine and Ni-doped boron nitride nanotubes
作者：Wang, Ruoxi; Zhang, Dongju; Liu, Chengbu
作者机构：[Wang, Ruoxi] Shandong Police Coll, Criminal Sci & Technol Dept, Jinan 250014, Peoples R China.; [Zhang, Dongju; Liu, Chengbu] Shandong Univ, Inst T 更多
通讯作者地址：[Zhang, DJ]Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China.
关键词：Boron nitride nanotubes; Ni doping; TCDD; Adsorption; DFT
摘要：Polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) are highly toxic to humans and the environment. Developing efficient methods to detect or remove these pollutants is particularly important and urgent. Boron nitride nanotubes (BNNTs) with low dimension and high surface-to-volume ratio might be one of promising materials for the adsorption of PCDD/Fs. Here we present a density functional theory (DFT) study on the interaction of the pristine and Ni doped (8,0) single-walled BNNT5 with 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), the most toxic congener among PCDD/F family. The calculated results show that the pristine BNNT intrinsically interacts with TCDD via physisorption with pi-pi stacking interaction, in contrast, the Ni-doped BNNT presents much higher reactivities toward TCDD. The impurity Ni atom plays a crucial role for capturing TCDD molecule. We also find that the Ni doping introduces the local electronic states within the band gap of the BNNT and induces magnetism in the doped systems. The present results are expected to provide useful guidance for the potential application of BNNT5 as adsorption materials for detecting or removing dioxin pollutants. (C) 2016 Elsevier Ltd. All rights reserved.