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Title: The Bell-Evans-Polanyi relation for hydrogen evolution reaction from first-principles
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.  more » « less
Award ID(s):
2130804
PAR ID:
10573083
Author(s) / Creator(s):
;
Publisher / Repository:
springer
Date Published:
Journal Name:
npj Computational Materials
Volume:
10
Issue:
1
ISSN:
2057-3960
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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