Tuning electrocatalytic activity of Janus CrSSe via TM atom adsorption: Implications for HER/HOR/ORR/OER reactions

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy Pub Date : 2025-09-29 DOI:10.1016/j.ijhydene.2025.151778

Feiyu Jia , Ping Li , Dongyang Mao , Hao Chen , Zhengrui Li

引用次数: 0

Abstract

The development and practical use of new energy materials rely heavily on designing high-efficiency, multifunctional catalysts for HER, HOR, ORR, and OER. In this study, 20 transition metal atoms were adsorbed on distinct sites of Janus material CrSSe's surface. Based on DFT and combined with VASPsol simulations, 120 structures were calculated to evaluate catalytic activity in liquid. We found FCC_Se_Ru@CrSSe exhibited excellent HER/HOR (lowest ΔG_H∗ = −0.07eV), FCC_Se_Ir@CrSSe showed remarkable OER/ORR (η^ORR = 0.37V, η^OER = 0.46V) (promising bifunctional catalysts), and FCC_Se_Pd@CrSSe acted as a trifunctional catalyst (good HER/HOR, high ORR). These catalysts outperformed traditional Pt (111) and RuO₂ (110). This research proposed a new paradigm for multifunctional catalysts and expanded Janus materials' application in electrochemical energy storage and conversion.

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通过TM原子吸附调节Janus CrSSe的电催化活性：对HER/HOR/ORR/OER反应的影响

新能源材料的开发和实际应用在很大程度上依赖于设计高效、多功能的HER、HOR、ORR和OER催化剂。在这项研究中，20个过渡金属原子被吸附在Janus材料CrSSe表面的不同位置。基于DFT并结合VASPsol模拟，计算了120种结构，以评价液体中的催化活性。结果表明：FCC_Se_Ru@CrSSe具有优异的HER/HOR（最低ΔGH * = - 0.07eV）， FCC_Se_Ir@CrSSe具有优异的OER/ORR (ηORR = 0.37V, ηOER = 0.46V)（双功能催化剂），FCC_Se_Pd@CrSSe具有优异的HER/HOR和高ORR（三功能催化剂）。这些催化剂的性能优于传统的Pt（111）和RuO2（110）。本研究提出了多功能催化剂的新范式，拓展了Janus材料在电化学能量存储和转换方面的应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Hydrogen Energy 工程技术-环境科学

CiteScore

13.50

自引率

25.00%

发文量

3502

审稿时长

60 days

期刊介绍： The objective of the International Journal of Hydrogen Energy is to facilitate the exchange of new ideas, technological advancements, and research findings in the field of Hydrogen Energy among scientists and engineers worldwide. This journal showcases original research, both analytical and experimental, covering various aspects of Hydrogen Energy. These include production, storage, transmission, utilization, enabling technologies, environmental impact, economic considerations, and global perspectives on hydrogen and its carriers such as NH3, CH4, alcohols, etc. The utilization aspect encompasses various methods such as thermochemical (combustion), photochemical, electrochemical (fuel cells), and nuclear conversion of hydrogen, hydrogen isotopes, and hydrogen carriers into thermal, mechanical, and electrical energies. The applications of these energies can be found in transportation (including aerospace), industrial, commercial, and residential sectors.