NSF PAR Search | NSF Public Access Repository

Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

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

https://doi.org/10.1038/s41524-024-01244-3

Yang, Timothy T; Saidi, Wissam A (December 2024, npj Computational Materials)

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
Free, publicly-accessible full text available December 1, 2025
Cu–Ni Oxidation Mechanism Unveiled: A Machine Learning-Accelerated First-Principles and in Situ TEM Study

https://doi.org/10.1021/acs.nanolett.4c04648

Wisesa, Pandu; Li, Meng; Curnan, Matthew T; Gu, Geun Ho; Han, Jeong Woo; Yang, Judith C; Saidi, Wissam A (January 2025, Nano Letters)

Free, publicly-accessible full text available January 29, 2026
Overcoming Inaccuracies in Machine Learning Interatomic Potential Implementation for Ionic Vacancy Simulations

https://doi.org/10.1021/acs.jpclett.4c02934

Wisesa, Pandu; Saidi, Wissam A (January 2025, The Journal of Physical Chemistry Letters)

Free, publicly-accessible full text available January 9, 2026
Computationally Guided Design to Accelerate Discovery of Doped β-Mo ₂ C Catalysts toward Hydrogen Evolution Reaction

https://doi.org/10.1021/acscatal.2c03184

Yang, Timothy T.; Wang, Anqi; House, Stephen D.; Yang, Judith; Lee, Jung-Kun; Saidi, Wissam A. (October 2022, ACS Catalysis)

Full Text Available
Designing multinary noble metal‐free catalyst for hydrogen evolution reaction

https://doi.org/10.1002/elsa.202100224

Saidi, Wissam A.; Nandi, Tarak; Yang, Timothy (August 2022, Electrochemical Science Advances)

Full Text Available
Atomistic Mechanisms of Binary Alloy Surface Segregation from Nanoseconds to Seconds Using Accelerated Dynamics

https://doi.org/10.1021/acs.jctc.2c00303

Garza, Richard B.; Lee, Jiyoung; Nguyen, Mai H.; Garmon, Andrew; Perez, Danny; Li, Meng; Yang, Judith C.; Henkelman, Graeme; Saidi, Wissam A. (July 2022, Journal of Chemical Theory and Computation)

Full Text Available
Reconciling the Volcano Trend with the Butler–Volmer Model for the Hydrogen Evolution Reaction

https://doi.org/10.1021/acs.jpclett.2c01411

Yang, Timothy T.; Saidi, Wissam A. (June 2022, The Journal of Physical Chemistry Letters)

Full Text Available
Optimizing the Catalytic Activity of Pd-Based Multinary Alloys toward Oxygen Reduction Reaction

https://doi.org/10.1021/acs.jpclett.1c04128

Saidi, Wissam A. (February 2022, The Journal of Physical Chemistry Letters)

Full Text Available

Search for: All records