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Theoretical study on hydrogen evolution reaction in transition metal borides

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Given increasing energy demands and environmental pollution, it is highly desirable to design new hydrogen evolution reaction (HER) catalysts. In this study, we have performed high throughput screening of transition-metal borides (M2B) and Janus counterparts for appealing catalysts. The simulations showcase that the Pd2B, PdPtB, PdIrB and PdAuB possess favorable HER performance with the different chemical nature and unique asymmetry structure. To our surprise, PdIrB monolayer has an ultralow hydrogen adsorption free energy (ΔGH) ranging from 6 to 92 meV for HER reaction, which is even comparable to that of Pt. Our current results may pave the way to design high-performance and easy-accessible HER catalysts.

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摘要

面对不断增长的能源需求以及环境污染问题，设计新型的析氢催化剂事在必行。本文作者围绕过渡金属硼化物 （M2B）以及其对应的Janus 结构基于高通量计算筛选出系列催化剂候选材料。系统的第一性原理计算表明，具 有独特化学属性以及反对称结构的Pd2B, PdPtB, PdIrB 以及 PdAuB 等单层材料表现出优异的析氢催化性能。引 人注目的是，PdIrB 单层具有可与Pt 相媲美的超低氢吸附自由能（ΔGH），能量区间可从6 meV 变化到92 meV。 本工作有望推进高性能HER 催化剂的结构设计。

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Acknowledgements

This study was financially supported by the National Natural Science Foundation of China (Nos. 52122308 and 51973200), the Project of China Postdoctoral Science Foundation (No. 2022M712909) and the National Supercomputing Center in Zhengzhou.

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Authors and Affiliations

  1. Henan Institute of Advanced Technology, Green Catalysis Center, and College of Chemistry, Zhengzhou University, Zhengzhou, 450001, China

    Xue Li, Zi-Qi Li & Si-Yu Lu

  2. International Center for Computational Method & Software, State Key Laboratory of Superhard Materials, Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun, 130012, China

    Han-Yu Liu

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Li, X., Li, ZQ., Liu, HY. et al. Theoretical study on hydrogen evolution reaction in transition metal borides. Rare Met. 42, 1808–1812 (2023). https://doi.org/10.1007/s12598-022-02251-3

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