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DOE OSTI · 2530181

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

Yang, Timothy T.·Saidi, Wissam A.
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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.

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Yang, Timothy T., Saidi, Wissam A.. 2024-05-08. The Bell-Evans-Polanyi relation for hydrogen evolution reaction from first-principles. https://doi.org/10.1038/s41524-024-01244-3

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