High-Entropy Alloys as a Discovery Platform for Electrocatalysis

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 - 2019/3/20

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

SN - 2542-4351

VL - 3

SP - 834

EP - 845

JO - Joule

JF - Joule

IS - 3

ER -