New theoretical insights into doping-induced enhancement of ORR activity in molybdenum disulfide: d–p hybridization or the Jahn–Teller effect?

Chemical Science 2026 Open access

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Authors: Jia-Cheng Chen, Mao-Jun Pei, Wen-Bei Yu, Xiang Gao, Qing Zeng, Jiaming Xu, Wei Yan, Yao Liu, Guo-Qiang LUO, Jiujun Zhang
DOI: 10.1039/d5sc07227a
Cited by: 3
References: 73

Abstract

Systematic screening reveals two mechanisms, d−p hybridization and Jahn−Teller distortion, that modulate the electronic structure of MoS 2 , enabling substantial ORR overpotential reduction and offering design principles for efficient catalysts.

Fields of Study & Subjects

2D Materials and Applications Catalysis and Hydrodesulfurization Studies Advanced Chemical Physics Studies

Publication details

Journal / source
Chemical Science
Publisher
Royal Society of Chemistry (RSC)
Volume
17
Issue
7
Pages
3758–3774
Publication date
1 January 2026
Language
EN