Article collection on Advanced Oxidation Processes (AOPs) and DFT calculations

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*

Environmental Surfaces and Interfaces provides a platform for disseminating original and world-leading scientific research in the field. There is an emphasis on surface/interface science, including gas-liquid, liquid-liquid, gas-solid, liquid-solid, solid-solid and bio-interface. We welcome studies that advance basic theory, instrument and methodology development, and lab and field experimental research on environmental surfaces and interfaces.

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Contact the author: esi <esi@bnu.edu.cn>

The publisher KeAi was established by Elsevier and China Science Publishing & Media Ltd to unfold quality research globally. In 2013, our focus shifted to open access publishing. We now proudly publish more than 200 world-class, open access, English language journals, spanning all scientific disciplines. Many of these are titles we publish in partnership with prestigious societies and academic institutions, such as the National Natural Science Foundation of China (NSFC).