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Issue 13, 2020
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Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

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Abstract

We uncover the existence of several competitive mechanisms of water oxidation on the β-CoOOH (10–14) surface by going beyond the classical 4-step mechanism frequently used to study this reaction at the DFT level. Our results demonstrate the importance of two-site reactivity and of purely chemical steps with the associated activation energies. Taking the electrochemical potential explicitly into account leads to modifications of the reaction energy profiles finally leading to the proposition of a new family of mechanisms involving tetraoxidane intermediates. The two-site mechanisms revealed in this work are of key importance to rationalize and predict the impact of dopants in the design of future catalysts.

Graphical abstract: Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

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Supplementary files

Article information


Submitted
16 Jan 2020
Accepted
28 Feb 2020
First published
28 Feb 2020

Phys. Chem. Chem. Phys., 2020,22, 7031-7038
Article type
Paper

Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

A. Curutchet, P. Colinet, C. Michel, S. N. Steinmann and T. Le Bahers, Phys. Chem. Chem. Phys., 2020, 22, 7031
DOI: 10.1039/D0CP00281J

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