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

oleh: Timothy T. Yang, Wissam A. Saidi

Format: Article
Diterbitkan: Nature Portfolio 2024-05-01

Deskripsi

Abstract 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.