The Bell-Evans-Polanyi relation for hydrogen evolution reaction from first-principles

被引：3
|
作者：
Yang, Timothy T. [1 ,2 ]
Saidi, Wissam A. [1 ,2 ]
机构：
[1] Univ Pittsburgh, Dept Mat Sci & Engn, Pittsburgh, PA 15260 USA
[2] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA
来源：
NPJ COMPUTATIONAL MATERIALS | 2024年 / 10卷 / 01期
基金：
美国国家科学基金会;
关键词：
SURFACE-ENERGY; IDENTIFICATION; METALS;
D O I：
10.1038/s41524-024-01244-3
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The versatile Bell-Evans-Polanyi (BEP) relation stipulates the kinetics of a reaction in terms of thermodynamics. Herein, we establish the BEP relation for the hydrogen evolution reaction (HER) from fundamental electrochemical principles leveraging the Butler-Volmer relation for a one-step, one-electron process and the transition state theory. Based on first-principles investigations of HER mechanisms on fourteen metal electrodes, we firmly justify the BEP relation solely using an easy-to compute hydrogen adsorption free energy and universal electrochemical constants.
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页数：6
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