High-Entropy Alloys as a Discovery Platform for Electrocatalysis

Thomas A.A. Batchelor, Jack K. Pedersen, Simon H. Winther, Ivano E. Castelli, Karsten W. Jacobsen, Jan Rossmeisl*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

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.

Original languageEnglish
JournalJoule
Volume3
Issue number3
Pages (from-to)834-845
ISSN2542-4785
DOIs
Publication statusPublished - 2019

Keywords

  • Electrocatalysis
  • ORR
  • High-entropy alloy
  • Multicompliment alloy
  • Machiine learning
  • Rational-design

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