Screening van der Waals transition metal carbo-selenide MXenes as efficient electrocatalysts for hydrogen evolution reaction

doi:10.1016/j.ijhydene.2024.12.295

IMR OpenIR

	Screening van der Waals transition metal carbo-selenide MXenes as efficient electrocatalysts for hydrogen evolution reaction
	Zhou, Chen 1; Cheng, Renfei 2; Wang, Junchao 2,3; Zhao, Min 1; Ren, Lijun 4; Hu, Tao 1; Wang, Xiaohui 2; Guo, Chunxian 1
通讯作者	Hu, Tao(thu@usts.edu.cn) ; Wang, Xiaohui(wang@imr.ac.cn) ; Guo, Chunxian(cxguo@usts.edu.cn)
	2025-02-03
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN	0360-3199
卷号	101 页码:664-672
摘要	Electrocatalytic hydrogen evolution reaction (HER) is an important means to achieve large scale and low-cost hydrogen production. Electrocatalysts with a synergetic combination of key merits including high conductivity, abundant active sites, and moderate H adsorption are crucial for efficient HER. In this study, 8 out of 30 transition metal carbo-selenide MXenes (TM2CSe2, TM = 3d, 4d, and 5d transition metals) are screened out as potential van der Waals HER catalysts using density functional theory (DFT) calculations. Physicochemical properties that include elastic properties, vibrational properties and electronic structures of stable TM2CSe2 are systematically investigated. Raman/Infrared active modes are predicted, and the vibration modes are assigned. All the 8 stable TM2CSe2 materials exhibit intact open interlayer structure and metallic electronic conduction. Edge planes of most TM2CSe2 materials undergo surface reconstruction. HER catalytic performances on both basal and edge planes of TM2CSe2 materials are explored. It is found that Zr2CSe2, Co2CSe2, Ti2CSe2 and Hf2CSe2 exhibit moderate H adsorptions, and are recognized as efficient HER electrocatalysts.
关键词	van der Waals Transition metal carbo-selenide TM2CSe2 Hydrogen evolution reaction H adsorption
资助者	National Natural Science Foundation of China ; National Key Research and Development Program of China ; Jiangsu Key Project of Basic Research Program ; Jiangsu Province Academician Workstation
DOI	10.1016/j.ijhydene.2024.12.295
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[51902218] ; National Natural Science Foundation of China[21972102] ; National Key Research and Development Program of China[2021YFA0910400] ; Jiangsu Key Project of Basic Research Program[SBK2024100238] ; Jiangsu Province Academician Workstation[BM2022114]
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:001407807200001
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/180549
专题	中国科学院金属研究所
通讯作者	Hu, Tao; Wang, Xiaohui; Guo, Chunxian
作者单位	1.Suzhou Univ Sci & Technol, Suzhou 215009, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 4.Shanxi Prov Supercomp Ctr, Tianjiahui St, Lvliang 033300, Shanxi, Peoples R China
推荐引用方式 GB/T 7714	Zhou, Chen,Cheng, Renfei,Wang, Junchao,et al. Screening van der Waals transition metal carbo-selenide MXenes as efficient electrocatalysts for hydrogen evolution reaction[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2025,101:664-672.
APA	Zhou, Chen.,Cheng, Renfei.,Wang, Junchao.,Zhao, Min.,Ren, Lijun.,...&Guo, Chunxian.(2025).Screening van der Waals transition metal carbo-selenide MXenes as efficient electrocatalysts for hydrogen evolution reaction.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,101,664-672.
MLA	Zhou, Chen,et al."Screening van der Waals transition metal carbo-selenide MXenes as efficient electrocatalysts for hydrogen evolution reaction".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 101(2025):664-672.