First-principles study of Mo2CO2-supported single-atom catalysts for electrochemical H2O2 production via the 2e−ORR pathway

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2026-01-01 Epub Date: 2025-11-01 DOI:10.1016/j.comptc.2025.115581

Junkai Wang, Jingyi Xing

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Abstract

Hydrogen peroxide (H₂O₂) is a versatile chemical widely used in electronics, medical disinfection, and wastewater treatment. In this work, density functional theory (DFT) calculations were employed to systematically explore the catalytic potential of single transition-metal atoms supported on Mo₂CO₂ MXene (TM-Mo₂CO₂) for electrochemical H₂O₂ production via the two-electron oxygen reduction reaction (2e⁻ ORR) pathway. The results indicate that several transition metals (Ag, Au, Cd, Cu, Fe, Pd, Ti, and Zn) exhibit excellent structural and electrochemical stability on the Mo₂CO₂ surface. Among these, Ag-Mo₂CO₂, Cu-Mo₂CO₂, and Pd-Mo₂CO₂ preferentially catalyze the 2e⁻ ORR pathway, with Ag-Mo₂CO₂ showing the most favorable performance—achieving a remarkably low overpotential (η) (0.08 V at both pH = 0 and 13) and a minimal energy barrier (0.17 eV)—significantly outperforming pristine Mo₂CO₂ in both activity and selectivity toward H₂O₂ formation. These findings demonstrate the feasibility of MXene-based single-atom catalysts (SACs) for efficient electrochemical H₂O₂ production and provide theoretical insights to guide the rational design of efficient MXene-supported 2e⁻ ORR catalysts

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mo2co2负载的单原子催化剂通过2e - ORR途径电化学生成H2O2的第一性原理研究

过氧化氢（H2O2）是一种多用途化学品，广泛应用于电子、医疗消毒和废水处理等领域。本文采用密度泛函理论（DFT）计算系统地探讨了Mo2CO2 MXene负载的单一过渡金属原子（TM-Mo2CO2）通过双电子氧还原反应（2e - ORR）途径产生H2O2的催化潜力。结果表明，几种过渡金属（Ag、Au、Cd、Cu、Fe、Pd、Ti和Zn）在Mo2CO2表面表现出优异的结构稳定性和电化学稳定性。其中，Ag-Mo2CO2、Cu-Mo2CO2和Pd-Mo2CO2优先催化2e - ORR途径，其中Ag-Mo2CO2表现出最有利的性能，实现了非常低的过电位（η）（在pH = 0和13时均为0.08 V）和最小的能垒（0.17 eV），在活性和选择性上都明显优于原始Mo2CO2。这些发现证明了mxene单原子催化剂（SACs）高效电化学生成H2O2的可行性，并为合理设计mxene负载的2e - ORR催化剂提供了理论指导

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.