文献类型：期刊文献

英文题名：Current Mechanism of Peroxymonosulfate Activation by Cobalt-Based Heterogeneous Catalysts in Degrading Organic Compounds

作者：Pan, Yukun[1];Cao, Jiazhen[2,3];Xing, Mingyang[2,3];Zhang, Yayun[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Resources & Environm Engn, Key Lab Adv Mat, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Resources & Environm Engn, Inst Fine Chem, Shanghai 200237, Peoples R China

年份：2023

卷号：4

期号：1

起止页码：19

外文期刊名：ACS ES&T ENGINEERING

收录：WOS:【ESCI(收录号:WOS:001047854100001)】；

基金：This work was financially supported by National Natural Science Foundation of China (No. 22325602, No. 22176060, No. 22008073, No. 21878091, No. 22078100, No. 52102098), Shanghai Sailing Program (No. 20YF1410600) and Fundamental Research Funds for the Central Universities, and Shanghai Talent Development Fund (2021021) and was sponsored by the Program of Shanghai Academic/Technology Research Leader (23XD1421000).

语种：英文

外文关键词：PMS; DFT; AOP; Catalytic degradation; Cobalt-based catalyst

摘要：Persulfate based advanced oxidationprocesses (PS-AOPs) have beenregarded as a mainstream degradation technology of organic compoundsdue to their high efficiency in wastewater treatment. In particular,peroxymonosulfate (PMS) has a unique structure and chemical properties,which can be efficiently activated by Co-based catalysts to produceactive species with a high oxidation potential. These active speciesusually determine the subsequent degradation of organic compoundsin an efficient process, while the intrinsic reaction mechanism behindthis complex process remains unclear and therefore impedes the continualdevelopment in this scientific community. Recently, density functionaltheory (DFT) calculations have emerged as a powerful means to identifythe electronic properties and distinguish energy changes in the PMSactivation system. With the assistance of this quantum calculation,increasing investigations have been conducted focusing on explainingthe phenomenon that occurred in experiments. However, these calculationsmainly contributed in part to the reaction mechanism of PMS activationby Co-based catalysts and sometimes even differ from each other, lackinga comprehensive summary based on DFT calculation results. In thisreview, we introduce the main uses of DFT in the catalytic activationof PMS, provide recent application of calculation examples of Co-basedheterogeneous catalysts with different structures, and then discussthe mechanism of PMS activation in detail. Finally, the research resultsof the DFT method in this field are summarized, and the future researchfocus and challenges are put forward, which is conducive to guidingthe practical design of Co-based catalysts and further applicationof PS-AOPs in creating value products.