Hydrogen evolution reaction on in-plane platinum and palladium dichalcogenides via single-atom doping |
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Authors: | Gang Liu Jingjing Li Chao Dong Liyuan Wu Dan Liang Huawei Cao Pengfei Lu |
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Affiliation: | 1. State Key Laboratory of Information Photonics and Optical Communications and School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing, 100876, China;2. State Key Laboratory of Computer Architecture, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, 100190, China |
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Abstract: | Searching for the catalysts with excellent catalytic activity and high chemical stability is the key to achieve large-scale production of hydrogen (H2) 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 ΔGH 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. |
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Keywords: | Density functional theory Platinum and palladium dichalcogenides Single-atom doping Hydrogen evolution reaction |
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