过硫酸盐
过氧二硫酸盐
密度泛函理论
化学
反应性(心理学)
催化作用
合理设计
反应机理
计算化学
机制(生物学)
纳米技术
材料科学
有机化学
病理
哲学
认识论
替代医学
医学
作者
Panpan Zhang,Yangyang Yang,Xiaoguang Duan,Yunjian Liu,Shaobin Wang
出处
期刊:ACS Catalysis
日期:2021-08-23
卷期号:11 (17): 11129-11159
被引量:188
标识
DOI:10.1021/acscatal.1c03099
摘要
Advanced oxidation processes (AOPs) based on persulfates such as peroxymonosulfate and peroxydisulfate via heterogeneous catalysts have been a research hotspot due to their outstanding performances in removing emerging organic contaminants (OCs). In this Review, we highlight the recent advances in theoretical simulations for persulfate-based AOPs (PS-AOPs) using density functional theory (DFT), with the emphasis on the catalyst properties and the mechanism of persulfate activation over a variety of heterogeneous catalysts (including nanocarbons, metals, and metal oxides). Moreover, the properties of OCs and their degradation mechanism by diverse reactive oxygen species investigated by theoretical computations are also summarized. The descriptors in computational studies and the related structure–performance relationships are discussed. Finally, the challenges and future research focuses of DFT simulations in PS-AOPs are proposed, including the evaluation of catalyst properties, elucidation of the persulfate activation mechanism, especially the nonradical pathway, and the rational design of on-demand catalysts.
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