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

Plenge, Mads K.; Pedersen, Jack K.; Mints, Vladislav A.; Arenz, Matthias; Rossmeisl, Jan (2023). Following Paths of Maximum Catalytic Activity in the Composition Space of High‐Entropy Alloys. Advanced energy materials, 13(2), p. 2202962. Wiley 10.1002/aenm.202202962

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

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