Earth-Abundant Heterogeneous Water Oxidation Catalysts
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Updated: Mar 12, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Bryan M Hunter1, Harry B Gray1, Astrid M Müller1
1Beckman Institute and Division of Chemistry and Chemical Engineering, California Institute of Technology , M/C 139-74, Pasadena, California 91125, United States.
Abstract:
Water oxidation is a key chemical transformation for the conversion of solar energy into chemical fuels. Our review focuses on recent work on robust earth-abundant heterogeneous catalysts for the oxygen-evolving reaction (OER). We point out that improvements in the performance of OER catalysts will depend critically on the success of work aimed at understanding reaction barriers based on atomic-level mechanisms. We highlight the challenge of obtaining acid-stable OER catalysts, with proposals for elements that could be employed to reach this goal. We suggest that future advances in solar fuels science will be accelerated by the development of new methods for materials synthesis and characterization, along with in-depth investigations of redox mechanisms at catalytic surfaces.
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