Oxygen desorption – Critical step for the oxygen evolution reaction
Current Opinion in Electrochemistry, vol. 42, pp. 101382
Abstract
The oxygen evolution reaction (OER) has been widely investigated in computational electrocatalysis. Recent studies suggest that the final oxygen desorption step could be rate-limiting, or even inhibiting, for the classical OER mechanism on the benchmark IrO2 electrocatalyst, and a novel reaction mechanism has been proposed circumventing this bottleneck. In this review, we provide an overview of recent progress in OER electrocatalysis with a concise focus on computational studies that explicitly accounted for the elementary step of O2 desorption. We highlight the computational and methodological intricacies that led to not considering this step as crucial by earlier OER studies. Key suggestions are provided for future studies to open new directions in OER electrocatalysis.
Authors 3
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Tobias Binninger corresponding
Forschungszentrum Jülich · Jülich Aachen Research Alliance
Affiliation as printed
Jülich Aachen Research Alliance JARA Energy & Center for Simulation and Data Science (CSD), 52425 Jülich, Germany
Theory and Computation of Energy Materials (IEK-13), Institute of Energy and Climate Research, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
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Forschungszentrum Jülich · Jülich Aachen Research Alliance
Affiliation as printed
Jülich Aachen Research Alliance JARA Energy & Center for Simulation and Data Science (CSD), 52425 Jülich, Germany
Theory and Computation of Energy Materials (IEK-13), Institute of Energy and Climate Research, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
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Michael Hermann Eikerling Aachen Chair of Theory and Computation of Energy Materials Faculty of Georesources and Materials Engineering
RWTH Aachen University · Forschungszentrum Jülich · Jülich Aachen Research Alliance
Affiliation as printed
Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, Intzestrasse 5, 52072 Aachen, Germany
Jülich Aachen Research Alliance JARA Energy & Center for Simulation and Data Science (CSD), 52425 Jülich, Germany
Theory and Computation of Energy Materials (IEK-13), Institute of Energy and Climate Research, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
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