Mechanochemical formation of chlorinated phenoxy radicals and their roles in the remediation of hexachlorobenzene contaminated soil.
作者： Shanshan Deng , Nannan Feng , Shaoguo Kang , Jianxin Zhu , Bo Yu
DOI: 10.1016/J.JHAZMAT.2018.03.045
关键词:
摘要: Abstract Mechanochemical degradation (MCD) is a promising eco-friendly method to dispose persistent organic pollutants (POPs). Mechanically induced free-radical attack was thought be one of the key elements in initiating and accelerating dechlorination POPs. In this study, mechanochemical formation free-radicals their roles remediation hexachlorobenzene (HCB) contaminated soil were explored using both experimental analysis quantum chemical calculations. It found that chlorinated phenoxy radicals(CB-O ) can produced milling process they played vital role HCB, based on results electron spin-resonance (ESR) X-ray photoelectron spectra (XPS). Two transition states reaction along pentachlorinated radical (PeCB-O located, with energy barriers 39.4 3.4 kJ/mol. The localized orbital locator (LOL), Mayer bond order topological also implemented depict detail. Free-radical dominated pathway HCB MCD verified by Fukui function analysis. study mechanically-induced generation associated modes action will provide deep insight into mechanism POPs soil.
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