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

Yang, Timothy T.; Saidi, Wissam A.

doi:10.1038/s41524-024-01244-3

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

Journal Article · 07 May 2024 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-024-01244-3 · OSTI ID:2530181

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Univ. of Pittsburgh, PA (United States); National Energy Technology Laboratory (NETL), Pittsburgh, PA (United States)

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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Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Fossil Energy and Carbon Management (FECM), Office of Carbon Management

OSTI ID:: 2530181

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 10; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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