Computational screening and mechanistic insights of oxygen-terminated MOenes for electrocatalytic hydrogen evolution

Chemical Communications 2026

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Authors: Meng Tian
DOI: 10.1039/d5cc06318c
Cited by: 0
References: 24

Abstract

This study employs first-principles calculations to screen 176 oxygen-terminated MOenes for the hydrogen evolution reaction. Eight promising catalysts are identified, exhibiting near-optimal hydrogen adsorption, structural stability, metallic conductivity, and a preferred Volmer-Heyrovsky mechanism, thus providing key insights for experimental synthesis.

Fields of Study & Subjects

Electrocatalysts for Energy Conversion Hydrogen Storage and Materials Machine Learning in Materials Science

Publication details

Journal / source
Chemical Communications
Volume
62
Issue
9
Pages
2913–2916
Publication date
1 January 2026
Language
EN