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Mechanochemical formation of chlorinated phenoxy radicals and their roles in the remediation of hexachlorobenzene contaminated soil
Deng, Shanshan; Feng, Nannan; Kang, Shaoguo; Zhu, Jianxin; Yu, Bo; Chen, Jing; Xie, Xiaofeng
2018-06-15
Source PublicationJOURNAL OF HAZARDOUS MATERIALS
ISSN0304-3894
Volume352Pages:172-181
AbstractMechanochemical degradation (MCD) is a promising eco-friendly method to dispose persistent organic pollutants (POPs). Mechanically induced free-radical attack was thought to be one of the key elements in initiating and accelerating the dechlorination and degradation of POPs. In this study, mechanochemical formation of free radicals and their roles in the remediation of hexachlorobenzene (HCB) contaminated soil were explored using both of experimental analysis and quantum chemical calculations. It was found that chlorinated phenoxy radicals(CB-O center dot) can be produced in the milling process and they played a vital role in the dechlorination of HCB, based on the results of electron spin-resonance (ESR) and X-ray photoelectron spectra (XPS). Two transition states of mechanochemical reaction along the formation of pentachlorinated phenoxy radical (PeCB-O center dot) were located, with the energy barriers of 39.4 and 3.4 kJ/mol. The localized orbital locator (LOL), Mayer bond order and topological analysis were also implemented to depict the process in detail. Free-radical attack dominated dechlorination pathway of HCB in the MCD process was also verified by the Fukui function analysis. The study on the mechanically-induced generation of free-radicals and their associated modes of action on the degradation of HCB will provide a deep insight into mechanochemical remediation mechanism of POPs contaminated soil.
Department固体废弃物处理与资源化实验室
KeywordMechanochemical Degradation (MCD) Density functional theory (DFT) Free-radical reaction Transition states Dechlorination Pathway
Document Type期刊论文
Identifierhttp://ir.rcees.ac.cn/handle/311016/40854
Collection固体废弃物处理与资源化实验室
Recommended Citation
GB/T 7714
Deng, Shanshan,Feng, Nannan,Kang, Shaoguo,et al. Mechanochemical formation of chlorinated phenoxy radicals and their roles in the remediation of hexachlorobenzene contaminated soil[J]. JOURNAL OF HAZARDOUS MATERIALS,2018,352:172-181.
APA Deng, Shanshan.,Feng, Nannan.,Kang, Shaoguo.,Zhu, Jianxin.,Yu, Bo.,...&Xie, Xiaofeng.(2018).Mechanochemical formation of chlorinated phenoxy radicals and their roles in the remediation of hexachlorobenzene contaminated soil.JOURNAL OF HAZARDOUS MATERIALS,352,172-181.
MLA Deng, Shanshan,et al."Mechanochemical formation of chlorinated phenoxy radicals and their roles in the remediation of hexachlorobenzene contaminated soil".JOURNAL OF HAZARDOUS MATERIALS 352(2018):172-181.
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