title: DFT study of the adsorption of 2,3,7,8-tetrachlorodibenzo-p-dioxin on pristine and Ni-doped boron nitride nanotubes.
abstract: 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 BNNTs 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 π-π 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 BNNTs as adsorption materials for detecting or removing dioxin pollutants.
authors: Criminal Scientific and Technological Department, Shandong Police College, Jinan, 250014, PR China.
authors: Ruoxi
authors: R
authors: Wang
authors: Institute of Theoretical Chemistry, Shandong University, Jinan, 250100, PR China. Electronic address: zhangdj@sdu.edu.cn.
authors: Dongju
authors: D
authors: Zhang
authors: Institute of Theoretical Chemistry, Shandong University, Jinan, 250100, PR China.
authors: Chengbu
authors: C
authors: Liu
mesh_terms: D000327:Adsorption; D001896:Boron Compounds / Q000737:chemistry*; D004784:Environmental Monitoring / Q000295:instrumentation / Q000379:methods*; D004785:Environmental Pollutants / Q000737:chemistry*; D052918:Environmental Restoration and Remediation / Q000295:instrumentation / Q000379:methods*; D008962:Models, Theoretical; D043942:Nanotubes; D009532:Nickel / Q000737:chemistry; D000072317:Polychlorinated Dibenzodioxins / Q000737:chemistry*
chemical_list: D001896:Boron Compounds; D004785:Environmental Pollutants; D000072317:Polychlorinated Dibenzodioxins; C017282:boron nitride; D009532:Nickel
keywords: Adsorption; Boron nitride nanotubes; DFT; Ni doping; TCDD