Density Functional Theory Calculations for Insight into the Heterocatalyst Reactivity and Mechanism in Persulfate-Based Advanced Oxidation Reactions

  • Panpan Zhang
    Panpan Zhang
    School of Material Science and Engineering, Jiangsu University, Zhenjiang 212013, China
    School of Chemical Engineering and Advanced Materials, The University of Adelaide, Adelaide, South Australia 5005, Australia
    More by Panpan Zhang
  • Yangyang Yang
    Yangyang Yang
    School of Chemical Engineering and Advanced Materials, The University of Adelaide, Adelaide, South Australia 5005, Australia
  • Xiaoguang Duan*
    Xiaoguang Duan
    School of Chemical Engineering and Advanced Materials, The University of Adelaide, Adelaide, South Australia 5005, Australia
    *E-mail: [email protected]
  • Yunjian Liu
    Yunjian Liu
    School of Material Science and Engineering, Jiangsu University, Zhenjiang 212013, China
    More by Yunjian Liu
  • , and 
  • Shaobin Wang*
    Shaobin Wang
    School of Chemical Engineering and Advanced Materials, The University of Adelaide, Adelaide, South Australia 5005, Australia
    *E-mail: [email protected]
    More by Shaobin Wang
Cite this: ACS Catal. 2021, 11, 17, 11129–11159
Publication Date (Web):August 23, 2021
https://doi.org/10.1021/acscatal.1c03099
Copyright © 2021 American Chemical Society
Article Views
1536
Altmetric
-
Citations
LEARN ABOUT THESE METRICS
Read OnlinePDF (6 MB)

Abstract

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.

Cited By


This article is cited by 1 publications.

  1. Zhichao Yang, Jieshu Qian, Chao Shan, Hongchao Li, Yuyang Yin, Bingcai Pan. Toward Selective Oxidation of Contaminants in Aqueous Systems. Environmental Science & Technology 2021, 55 (21) , 14494-14514. https://doi.org/10.1021/acs.est.1c05862