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

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
ISSN1866-2021
DOIs
Publication statusPublished - 2019

Keywords

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

Cite this

Batchelor, Thomas A.A. ; Pedersen, Jack K. ; Winther, Simon H. ; Castelli, Ivano E. ; Jacobsen, Karsten W. ; Rossmeisl, Jan. / High-Entropy Alloys as a Discovery Platform for Electrocatalysis. In: Joule. 2019 ; Vol. 3, No. 3. pp. 834-845.
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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.",
keywords = "Electrocatalysis, ORR, High-entropy alloy, Multicompliment alloy, Machiine learning, Rational-design",
author = "Batchelor, {Thomas A.A.} and Pedersen, {Jack K.} and Winther, {Simon H.} and Castelli, {Ivano E.} and Jacobsen, {Karsten W.} and Jan Rossmeisl",
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Batchelor, TAA, Pedersen, JK, Winther, SH, Castelli, IE, Jacobsen, KW & Rossmeisl, J 2019, 'High-Entropy Alloys as a Discovery Platform for Electrocatalysis', Joule, vol. 3, no. 3, pp. 834-845. https://doi.org/10.1016/j.joule.2018.12.015

High-Entropy Alloys as a Discovery Platform for Electrocatalysis. / Batchelor, Thomas A.A.; Pedersen, Jack K.; Winther, Simon H.; Castelli, Ivano E.; Jacobsen, Karsten W.; Rossmeisl, Jan.

In: Joule, Vol. 3, No. 3, 2019, p. 834-845.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - High-Entropy Alloys as a Discovery Platform for Electrocatalysis

AU - Batchelor, Thomas A.A.

AU - Pedersen, Jack K.

AU - Winther, Simon H.

AU - Castelli, Ivano E.

AU - Jacobsen, Karsten W.

AU - Rossmeisl, Jan

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

KW - Electrocatalysis

KW - ORR

KW - High-entropy alloy

KW - Multicompliment alloy

KW - Machiine learning

KW - Rational-design

U2 - 10.1016/j.joule.2018.12.015

DO - 10.1016/j.joule.2018.12.015

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VL - 3

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