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

Department of Chemistry

92 Citations (Scopus)

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	2542-4351
DOIs	https://doi.org/10.1016/j.joule.2018.12.015
Publication status	Published - 20 Mar 2019

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http://www.cell.com/article/S2542435118306214/pdf

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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.",

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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 - 2019/3/20

Y1 - 2019/3/20

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.

U2 - 10.1016/j.joule.2018.12.015

DO - 10.1016/j.joule.2018.12.015

M3 - Journal article

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VL - 3

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EP - 845

JO - Joule

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High-Entropy Alloys as a Discovery Platform for Electrocatalysis

Abstract

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