Hydrogen evolution reaction on in-plane platinum and palladium dichalcogenides via single-atom doping

doi:10.1016/j.ijhydene.2021.02.206

	Hydrogen evolution reaction on in-plane platinum and palladium dichalcogenides via single-atom doping
	Liu, Gang 2,3; Li, Jingjing 2,3; Dong, Chao 2,3; Wu, Liyuan 2,3; Liang, Dan 2,3; Cao, Huawei 1; Lu, Pengfei 2,3
刊名	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
	2021-05-20
卷号	46 期号:35 页码:18294-18304
关键词	Density functional theory Platinum and palladium dichalcogenides Single-atom doping Hydrogen evolution reaction
ISSN号	0360-3199
DOI	10.1016/j.ijhydene.2021.02.206
英文摘要	Searching for the catalysts with excellent catalytic activity and high chemical stability is the key to achieve large-scale production of hydrogen (H-2) through hydrogen evolution reaction (HER). Two-dimensional (2D) platinum and palladium dichalcogenides with extraordinary electrical properties have emerged as the potential candidate for HER catalysts. Here, chemical stability, HER electrocatalytic activity, and the origin of improved HER performance of Pt/Pd-based dichalcogenides with single-atom doping (B, C, N, P, Au, Ag, Cu, Co, Fe, Ni, Zn) and vacancies are explored by first-principles calculations. The calculated defect formation energy reveals that most defective structures are thermodynamically stable. Hydrogen evolution performance on basal plane is obviously improved by single-atoms doping and vacancies. Particularly, Zn-doped and Te vacancy PtTe2 have a DGH value close to zero. Moreover, defect engineering displays a different performance on HER catalytic activity in sulfur group elements, in order of S < Te < Se in Pd-based chalcogenides, and S < Se < Te in Pt-based chalcogenides. The origin of improved hydrogen evolution performance is revealed by electronic structure and charge transfer. Our findings of the highly activating defective systems provide a theoretical basis for HER applications of platinum and palladium dichalcogenides. (C) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
资助项目	National Natural Science Foundation of China, China[11904370] ; Fund of State Key Laboratory of IPOC (BUPT) , P. R. China, China[IPOC2019ZZ04] ; Open Foundation of Key Laboratory of Laser Device Technology, China North Industries Group Corporation Limited, China[KLLDT202001] ; China Postdoctoral Science Foundation, China[2019M660563]
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000648404800010
内容类型	期刊论文
源URL	[http://119.78.100.204/handle/2XEOYT63/17748]
专题	中国科学院计算技术研究所
通讯作者	Liang, Dan; Cao, Huawei; Lu, Pengfei
作者单位	1.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China 2.Beijing Univ Posts & Telecommun, Sch Elect Engn, Beijing 100876, Peoples R China 3.Beijing Univ Posts & Telecommun, State Key Lab Informat Photon & Opt Commun, Beijing 100876, Peoples R China
推荐引用方式 GB/T 7714	Liu, Gang,Li, Jingjing,Dong, Chao,et al. Hydrogen evolution reaction on in-plane platinum and palladium dichalcogenides via single-atom doping[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2021,46(35):18294-18304.
APA	Liu, Gang.,Li, Jingjing.,Dong, Chao.,Wu, Liyuan.,Liang, Dan.,...&Lu, Pengfei.(2021).Hydrogen evolution reaction on in-plane platinum and palladium dichalcogenides via single-atom doping.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,46(35),18294-18304.
MLA	Liu, Gang,et al."Hydrogen evolution reaction on in-plane platinum and palladium dichalcogenides via single-atom doping".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 46.35(2021):18294-18304.