Oxygen evolution reaction: a perspective on a decade of atomic scale simulations.

Chemical Science
Spyridon DivanisJan Rossmeisl

Abstract

Multiple strategies to overcome the intrinsic limitations of the oxygen evolution reaction (OER) have been proposed by numerous research groups. Despite the substantial efforts, the driving force required for water oxidation is largely making the reaction inefficient. In the present work, we collected published studies involving DFT calculations for the OER, with the purpose to understand why the progress made so far, for lowering the overpotential of the reaction, is relatively small. The data revealed that the universal scaling relationship between HO* and HOO* intermediates is still present and robust, despite the variety in methods and structures used for calculating the binding energies of the intermediates. On the other hand, the data did not show a clear trend line regarding the O* binding. Our analysis suggested that trends in doped semiconducting oxides behave very differently from those in other oxides. This points towards a computational challenge in describing doped oxides in a realistic manner. We propose a way to overcome these computational challenges, which can be applied to simulations corresponding to doped semiconductors in general.

References

Aug 16, 2013·Journal of the American Chemical Society·Michal BajdichAlexis T Bell
Dec 18, 2013·Angewandte Chemie·Ioannis KatsounarosKarl J J Mayrhofer
Mar 29, 2014·Physical Chemistry Chemical Physics : PCCP·Niels Bendtsen HalckJan Rossmeisl
Jan 7, 2015·Journal of the American Chemical Society·Daniel FriebelAlexis T Bell
Jan 31, 2017·Nature Communications·J FesterJ V Lauritsen
Jan 1, 2015·Chemical Science·Elisa A PaoliIb Chorkendorff
Jan 20, 2018·Physical Chemistry Chemical Physics : PCCP·Joseph H MontoyaAleksandra Vojvodic

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Citations

Nov 6, 2020·Physical Chemistry Chemical Physics : PCCP·Michael BuschElisabet Ahlberg
Sep 14, 2021·Physical Chemistry Chemical Physics : PCCP·Hanna LyleTanja Cuk

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Software Mentioned

Atomic Simulation Environment ( ASE )

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