Following Paths of Maximum Catalytic Activity in the Composition Space of High-Entropy Alloys

Mads K. Plenge; Jack K. Pedersen; Vladislav A. MintsMatthias ArenzJan Rossmeisl

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Following Paths of Maximum Catalytic Activity in the Composition Space of High-Entropy Alloys

机译：Following Paths of Maximum Catalytic Activity in the Composition Space of High-Entropy Alloys

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The search for better and cheaper electrocatalysts is vital in the global transitionto renewable energy resources. High-entropy alloys (HEAs) providea near-infinite number of different alloys with approximately continuousproperties such as catalytic activity. In this work, the catalytic activity for theelectrochemical oxygen reduction reaction as a function of molar compositionof Ag-Ir-Pd-Pt-Ru HEA is treated as a landscape wherein it is shown that themaxima are connected through ridges. By following the ridges, it is possibleto navigate between the maxima using a modified nudged elastic band (NEB)model integrated in a machine learning NEB algorithm. These results providea new understanding of the composition space being similar to an evolutionarylandscape. This provides a possible new search and design strategy fornew catalysts in which the composition of known catalysts can be optimizedby following ridges rather than exploring the whole alloy composition space.

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《Advanced energy materials》 |2023年第2期|2202962.1-2202962.6|共6页
作者
Mads K. Plenge; Jack K. Pedersen; Vladislav A. MintsMatthias ArenzJan Rossmeisl;
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Center for High Entropy Alloy Catalysis (CHEAC)Department of ChemistryUniversity of CopenhagenUniversitetsparken 5, 2100 Kobenhavn O, Denmark;

Department for ChemistryBiochemistry and Pharmaceutical SciencesUniversity of BernFreiestrasse 3, 3012 Bern, Switzerland;

Center for High Entropy Alloy Catalysis (CHEAC)Department of ChemistryUniversity of CopenhagenUniversitetsparken 5, 2100 Kobenhavn O, Denmark, Department for ChemistryBiochemistry and Pharmaceutical SciencesUniversity of BernFreiestrasse 3, 3012 Bern, Swi;

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electrocatalysis; high-entropy alloys; oxygen reduction reaction; ridges;

Following Paths of Maximum Catalytic Activity in the Composition Space of High-Entropy Alloys

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