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Quantum Chemical Modeling of Oxygen Evolution Reaction Pathways Mediated by Metal (Oxy)hydroxide Complexes

Cite this: J. Phys. Chem. C 2021, 125, 2, 1345–1354
Publication Date (Web):January 12, 2021
Copyright © 2021 American Chemical Society
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The need for clean forms of renewable energy has provided the impetus to use H2 as an energy storage material and fuel. A common approach to forming H2 involves splitting water. The ability to convert water into hydrogen is limited by the oxygen evolution reaction (OER), which is one of two half-reactions involved in this process. The present study uses quantum chemical calculations to explore the abilities of a metal (oxy)hydroxide complex containing one to three earth-abundant first-row transition metals (Co, Fe, Ni, Mn, Ti) to catalyze the OER. The calculations provide insight into the mechanistic details of this process and the impacts of the coordination environment and substituting metal atoms on the ability to catalyze the OER. The results presented are expected to provide guidance for the rational design of advanced and effective metal catalysts for OER.

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  • Method validation, energetics for all the complexes, and optimized atomic coordinates for complexes (PDF)

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