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Theoretical study on hydrogen evolution reaction in transition metal borides
Rare Metals ( IF 9.6 ) Pub Date : 2023-03-13 , DOI: 10.1007/s12598-022-02251-3
Xue Li , Zi-Qi Li , Han-Yu Liu , Si-Yu Lu

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.

Graphical abstract



中文翻译:

过渡金属硼化物析氢反应的理论研究

鉴于日益增长的能源需求和环境污染,设计新型析氢反应 (HER) 催化剂非常重要。在这项研究中,我们对过渡金属硼化物 (M 2 B) 和 Janus 对应物进行了高通量筛选,以寻找有吸引力的催化剂。模拟表明,Pd 2 B、PdPtB、PdIrB 和 PdAuB 具有良好的 HER 性能,具有不同的化学性质和独特的不对称结构。令我们惊讶的是,PdIrB 单层对于 HER 反应具有 6 至 92 meV 的超低氢吸附自由能 (Δ G H ),甚至可与 Pt 相媲美。我们目前的结果可能为设计高性能且易于获得的 HER 催化剂铺平道路。

图形概要

更新日期:2023-03-13
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