Article Collection on Advanced Oxidation Processes (AOPs) and DFT Calculations

Published 24 July, 2026

Advanced oxidation processes (AOPs) generate highly reactive radicals to degrade recalcitrant pollutants, while density functional theory (DFT) reveals the atomic-scale interfacial mechanisms. Integrating catalytic experiments with theoretical simulations enables systematic investigation of catalyst surface structures, electron transfer, radical formation, and pollutant degradation pathways. These insights provide essential theoretical guidance for catalyst design and optimization of AOP-based water treatment.

This collection features articles on Advanced Oxidation Processes (AOPs) and DFT Calculations published in Environmental Surfaces and Interfaces in the last three years. All articles are free to read and download.

1. Density functional theory study the mechanism of oxygen-functionalized graphene to activate peroxymonosulfate for VOCs removal in aqueous solution

Chuying Liu, Jiachun Cao, Didi Li, Zhimin Ao*

2. Efficient activation of PMS via sandwich-like N-encapsulated cobalt-doped MXene composites: Structural properties and degradation mechanisms

Haixia He, Dihao Bai, Zidu Yan, Lei Sun*, Danyi Shao, Xiangjuan Yuan

3. Three-dimensional MoS2/graphene aerogel-driven visible-light photocatalysis assisted by persulfate or hydrogen peroxide for rapid degradation of tetracycline

Chinmayee Das, Tajamul Shafi, Brajesh Kumar Dubey, Shamik Chowdhury*

4. Degradation of naproxen and diclofenac from aqueous solutions via catalytic activation of peroxymonosulfate using MMT@CuFe2O4

Mohammad Reza Zare, Nezamaddin Mengelizadeh*, Zeinab Alizadeh, Morteza khodadadi Saloot, Mohammad Darvishmotevalli, Fatemeh Kazemi, Abdolrasoul Rahmani, Zeinab Habibi

5. Efficient catalytic degradation of MCPA using Co@MOF-808(C)/PMS: Parameter optimization and degradation path analysis

Jiamiao Li, Bowen Huang, Wenbin Hu, Hui Xu, Yunjun Mei, Wei Li, Yike Zhou, Jin Shao, Qi Chen*, Yun Kong*

6. Directing three-electron oxygen reduction to hydroxyl radicals via encapsulated Fe0 and FeOx in carbon shells for rapid organics degradation

Yaoqi Liu, Xiaohan Xu, Meirou Huang, Hong Xiao, Xiaojing Wang, Hong Peng, Xiaohui Lu, Yanzong Zhang, Shihuai Deng, Zhenxing Zeng*

7. Enhanced chlorine activation on Cu-doped goethite via the synergistic effect of Cu⁺ and oxygen vacancy for efficient organic pollutant degradation

Ziyi Liu, Jun Hao, Xiufang Zhang, Guanlong Wang*

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