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

doi:10.1016/j.joule.2018.12.015

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

University of Copenhagen

Research output: Contribution to journal › Journal article › Research › peer-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 language	English
Journal	Joule
Volume	3
Issue number	3
Pages (from-to)	834-845
ISSN	2542-4785
DOIs	https://doi.org/10.1016/j.joule.2018.12.015
Publication status	Published - 2019

Keywords

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

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10.1016/j.joule.2018.12.015

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title = "High-Entropy Alloys as a Discovery Platform for Electrocatalysis",

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.",

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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

M3 - Journal article

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EP - 845

JO - Joule

JF - Joule

SN - 2542-4785

IS - 3

ER -

High-Entropy Alloys as a Discovery Platform for Electrocatalysis

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Keywords

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