First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt<sub>7</sub>Sb

doi:10.11900/0412.1961.2022.00129

IMR OpenIR

	First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt₇Sb
	Zhou Yanyu 1,2; Li Jiangxu 1; Liu Chen 1,2; Lai Junwen 1,2; Gao Qiang 1; Ma Hui 1,2; Sun Yan 1,2; Chen Xingqiu 1,2
通讯作者	Sun Yan(sunyan@imr.ac.cn)
	2024-06-11
发表期刊	ACTA METALLURGICA SINICA
ISSN	0412-1961
卷号	60 期号:6 页码:837-847
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.
关键词	hydrogen evolution reaction catalyst projected Berry phase first-principles calculation
DOI	10.11900/0412.1961.2022.00129
收录类别	SCI
语种	英语
WOS研究方向	Metallurgy & Metallurgical Engineering
WOS类目	Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001234335000011
出版者	SCIENCE PRESS
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/186703
专题	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.