Theoretical Optimization of Compositions of High‐Entropy Oxides for the Oxygen Evolution Reaction **

Abstract: 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.

Object Details

• Location: Deutsche Nationalbibliothek Frankfurt am Main
• Extent: Online-Ressource
• Language: Englisch

References and Relationships

• Bibliographic citation: Theoretical Optimization of Compositions of High‐Entropy Oxides for the Oxygen Evolution Reaction ** ; day:10 ; month:03 ; year:2022 ; extent:1 ; Angewandte Chemie / International edition. International edition ; (10.03.2022) (gesamt 1)

Contributors, Places and Time

• Creator: Svane, Katrine L. ; Rossmeisl, Jan

Further information

• DOI: 10.1002/anie.202201146
• URN: urn:nbn:de:101:1-2022031114212515673487
• Rights: Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
• Last update: 15.08.2025, 7:32 AM CEST