Screening van der Waals transition metal carbo-selenide MXenes as efficient electrocatalysts for hydrogen evolution reaction
文献类型：期刊论文
| 作者 | Zhou, Chen1; Cheng, Renfei2; Wang, Junchao2,3; Zhao, Min1; Ren, Lijun4; Hu, Tao1; Wang, Xiaohui2; Guo, Chunxian1 |
| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
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| 出版日期 | 2025-02-03 |
| 卷号 | 101页码:664-672 |
| 关键词 | van der Waals Transition metal carbo-selenide TM2CSe2 Hydrogen evolution reaction H adsorption |
| ISSN号 | 0360-3199 |
| DOI | 10.1016/j.ijhydene.2024.12.295 |
| 通讯作者 | Hu, Tao(thu@usts.edu.cn) ; Wang, Xiaohui(wang@imr.ac.cn) ; Guo, Chunxian(cxguo@usts.edu.cn) |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:001407807200001 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | 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 |
| 源URL |  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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