Mechanochemical mechanism of rapid dechlorination of hexachlorobenzene

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 固体废弃物处理与资源化实验室

	Mechanochemical mechanism of rapid dechlorination of hexachlorobenzene
	Kang, Shaoguo; Deng, Shanshan; Feng, Nannan; Zhu, Jianxin; Yu, Bo; Xie, Xiaofeng; Chen, Jing
刊名	JOURNAL OF HAZARDOUS MATERIALS
	2017-07-05
卷号	333 期号:0 页码:116-127
关键词	Mechanochemical Treatment Free Radical Reaction Dechlorination Mechanism Density Functional Theory (Dft) Hexachlorobenzene (Hcb)
英文摘要	Recent researches indicate that mechanochemical treatment (MCI) is a promising method to degrade the environmental hazards, especially in the area of persistent organic pollutants (POPs) disposal. However, the mechanochemical dechlorination mechanism of POPs still needs to be further verified. In this mechanochemical process, hexachlorobenzene (HCB) was chosen as a model pollutant with aluminum and alumina (Al +Al2O3) powders as the co-milling regents. Both of the intermediate analysis and quantum chemical calculations were adopted to elucidate the free radical dechlorination mechanism of HCB. The solid residues were characterized by electron spin-resonance (ESR) spectroscopy, Fourier transform infrared (FTIR) spectra and X-ray photoelectron (XPS) spectra, which proposed that the radicals formed in the mechanochemical process were chlorinated phenoxyl radicals (CB-O-center dot). Four quantum chemical descriptors were selected in predicting the intermediates and reaction pathway: (i) atomic charge, (ii) electrostatic potential (ESP), (iii) frontier molecular orbitals (FMO) theory and (iv) dual descriptor. Then, a stepwise dechlorination mechanism based on CB-O-center dot was proposed. It was found that the intermediates and radical-related reactions in the mechanochemical dechlorination of HCB are quite different from that happen in a typical photocatalytic dechlorination process. Impacts of different radical reactions on the dechlorination of HCB were also compared at last. (C) 2017 Elsevier B.V. All rights reserved.
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/39226]
专题	生态环境研究中心_固体废弃物处理与资源化实验室
推荐引用方式 GB/T 7714	Kang, Shaoguo,Deng, Shanshan,Feng, Nannan,et al. Mechanochemical mechanism of rapid dechlorination of hexachlorobenzene[J]. JOURNAL OF HAZARDOUS MATERIALS,2017,333(0):116-127.
APA	Kang, Shaoguo.,Deng, Shanshan.,Feng, Nannan.,Zhu, Jianxin.,Yu, Bo.,...&Chen, Jing.(2017).Mechanochemical mechanism of rapid dechlorination of hexachlorobenzene.JOURNAL OF HAZARDOUS MATERIALS,333(0),116-127.
MLA	Kang, Shaoguo,et al."Mechanochemical mechanism of rapid dechlorination of hexachlorobenzene".JOURNAL OF HAZARDOUS MATERIALS 333.0(2017):116-127.