Journal article
High-Entropy Alloys as a Discovery Platform for Electrocatalysis
University of Copenhagen1
Department of Energy Conversion and Storage, Technical University of Denmark2
Atomic Scale Materials Modelling, Department of Energy Conversion and Storage, Technical University of Denmark3
Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark4
Department of Physics, Technical University of Denmark5
A theoretical method for finding active alloy electrocatalysts is proposed, and the method is applied to the electrochemical half-cell reaction of reducing oxygen to water, which is vital for improving the efficiency of, for example, hydrogen fuel cells. Our method predicts adsorption energies between reaction intermediates and the alloy surface to discover which sites on the surface are the most active.
Starting from the multicomponent alloy IrPdPtRhRu, the alloy composition with best predicted catalytic activity is found.
Language: | English |
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Year: | 2019 |
Pages: | 834-845 |
ISSN: | 25424351 and 25424785 |
Types: | Journal article |
DOI: | 10.1016/j.joule.2018.12.015 |
ORCIDs: | 0000-0001-7749-6567 , Castelli, Ivano E. and Jacobsen, Karsten W. |