First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt7Sb
文献类型：期刊论文
| 作者 | Zhou Yanyu1,2; Li Jiangxu1; Liu Chen1,2; Lai Junwen1,2; Gao Qiang1; Ma Hui1,2; Sun Yan1,2; Chen Xingqiu1,2 |
| 刊名 | ACTA METALLURGICA SINICA
 |
| 出版日期 | 2024-06-11 |
| 卷号 | 60期号:6页码:837-847 |
| 关键词 | hydrogen evolution reaction catalyst projected Berry phase first-principles calculation |
| ISSN号 | 0412-1961 |
| DOI | 10.11900/0412.1961.2022.00129 |
| 通讯作者 | Sun Yan(sunyan@imr.ac.cn) |
| 英文摘要 | With the increase of global energy consumption and related environment pollution, new types of renewable clean energy resources and carriers are desirable. Given its high gravimetric energy density and combustion product (i.e., water), molecular hydrogen has attracted considerable attention. Obtaining molecular hydrogen from water splitting is the ideal strategy because inputs and outputs are carbon-free clean matter. In achieving this process, a suitable and highly efficient catalyst is a crucial parameter. Novel metal Pt is an excellent catalyst with high efficiency and chemical stability. However, owing to its high cost and insufficient reserves on Earth, the wide application of Pt in catalysis is strongly limited. Correspondingly, the design of a highly efficient hydrogen evolution reaction (HER) catalyst with low Pt loading is an important task for electrochemical water splitting in the field of renewable energy resources. Understanding the hidden mechanism is essential for the guiding principle of such a design. In this study, an excellent HER catalyst in cubic Pt7Sb is proposed, in which Gibbs free energy for hydrogen adsorption (Delta G(H*)) is smaller than that from Pt. Thus, together with its good chemical stability, a better HER catalytic activity with reduced Pt loading can be obtained. Based on the analysis of electronic structures, a good agreement between the two descriptors of. Delta G(H*) and the projected Berry phase (PBP) is revealed. Considering that the PBP is purely decided by the bulk state, such an agreement indicates a strong relationship between the good catalytic performance and the topological nature of the intrinsic electronic structure. This work provides an excellent HER catalytic candidate with reduced Pt loading and a good example to show the role of the intrinsic topological nature in catalysts. |
| WOS研究方向 | Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:001234335000011 |
| 出版者 | SCIENCE PRESS |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Sun Yan |
| 作者单位 | 1.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou Yanyu,Li Jiangxu,Liu Chen,et al. First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt7Sb[J]. ACTA METALLURGICA SINICA,2024,60(6):837-847. |
| APA | Zhou Yanyu.,Li Jiangxu.,Liu Chen.,Lai Junwen.,Gao Qiang.,...&Chen Xingqiu.(2024).First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt7Sb.ACTA METALLURGICA SINICA,60(6),837-847. |
| MLA | Zhou Yanyu,et al."First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt7Sb".ACTA METALLURGICA SINICA 60.6(2024):837-847. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。