Examination of the Brønsted–Evans–Polanyi relationship for the hydrogen evolution reaction on transition metals based on constant electrode potential density functional theory

Yao Lin Cheng, Chi Tien Hsieh, Yeu Shiuan Ho, Min Hsiu Shen, Tzu Hsuan Chao, Mu Jeng Cheng

研究成果: Article同行評審

1 引文 斯高帕斯(Scopus)

摘要

In the search for efficient and inexpensive electrocatalysts for the hydrogen evolution reaction (HER), the hydrogen binding energy is often used as a descriptor to represent the catalytic activity. The success of this approach relies on the Brønsted–Evans–Polanyi (BEP) relationship. In this study, we used constant electrode potential density functional theory calculations to examine this relationship. Eight fcc metals with a low hydrogen adsorption concentration of 1/9 were used as the model systems. We found that the HER kinetic barriers are indeed correlated to the . Both the s of the hollow site and less favourable top site correlate to the kinetic barriers; however, the correlation is better for the latter. This behaviour leads to a set of equations for estimating the HER kinetic barriers with improved accuracy that can be used to predict the HER performance of the materials with a low hydrogen adsorption concentration. This work demonstrates the importance of calculating the of a suitable adsorption site to establish good BEP relationships.

原文English
頁(從 - 到)2476-2481
頁數6
期刊Physical Chemistry Chemical Physics
24
發行號4
DOIs
出版狀態Published - 2022 1月 28

All Science Journal Classification (ASJC) codes

  • 物理與天文學 (全部)
  • 物理與理論化學

指紋

深入研究「Examination of the Brønsted–Evans–Polanyi relationship for the hydrogen evolution reaction on transition metals based on constant electrode potential density functional theory」主題。共同形成了獨特的指紋。

引用此