Theoretical Optimization of Compositions of High-Entropy Oxides for the Oxygen Evolution Reaction**
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High-entropy oxides are oxides consisting of five or more metals incorporated in a single lattice, and the large composition space suggests that properties of interest can be readily optimised. For applications within catalysis, the different local atomic environments result in a distribution of binding energies for the catalytic intermediates. Using the oxygen evolution reaction on the rutile (110) surface as example, here we outline a strategy for the theoretical optimization of the composition. Density functional theory calculations performed for a limited number of sites are used to fit a model that predicts the reaction energies for all possible local atomic environments. Two reaction pathways are considered; the conventional pathway on the coordinatively unsaturated sites and an alternative pathway involving transfer of protons to a bridging oxygen. An explicit model of the surface is constructed to describe the interdependency of the two pathways and identify the composition that maximizes catalytic activity.
Original language | English |
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Article number | e202201146 |
Journal | Angewandte Chemie - International Edition |
Volume | 61 |
Issue number | 19 |
Number of pages | 7 |
ISSN | 1433-7851 |
DOIs | |
Publication status | Published - 2022 |
Bibliographical note
Funding Information:
This work is supported by the Danish National Research Foundation Center for High‐Entropy Alloy Catalysis (CHEAC) DNRF‐149.
Publisher Copyright:
© 2022 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH
- Density Functional Calculations, Electrochemistry, High-Entropy Oxides, Oxygen Evolution Reaction
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