Different reaction mechanisms of SO4•− and •OH with organic compound interpreted at molecular orbital level in Co(II)/peroxymonosulfate catalytic activation system

•Dynamic electronic structure analysis is applied to reveal radical attack mechanism.•SO4•− has higher oxidation potential and electrophilic index than •OH.•Only SO4•−can react with CAF through single electron transfer reaction (SET) route.•Only •OH can react with CAF through hydrogen atom abstracti...

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Bibliographic Details
Published in:	Water research (Oxford) Vol. 229; p. 119392
Main Authors:	Zhang, Huixuan, Xie, Chenghan, Chen, Long, Duan, Jun, Li, Fan, Liu, Wen
Format:	Journal Article
Language:	English
Published:	Elsevier Ltd 01.02.2023
Subjects:	caffeine electron transfer hydrogen Hydroxyl radical hydroxyl radicals Lewis acids Molecular orbital oxidation Peroxymonosulfate Reaction mechanism Sulfate radical sulfates thermodynamics water Molecular orbital Reaction mechanism Sulfate radical Peroxymonosulfate Hydroxyl radical
ISSN:	0043-1354, 1879-2448, 1879-2448
Online Access:	Get full text
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