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

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Following Paths of Maximum Catalytic Activity in the Composition Space of High-Entropy Alloys. / Plenge, Mads K. K.; Pedersen, Jack K. K.; Mints, Vladislav A. A.; Arenz, Matthias; Rossmeisl, Jan.

I: Advanced Energy Materials, Bind 13, Nr. 2, 2202962, 2023.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Plenge, MKK, Pedersen, JKK, Mints, VAA, Arenz, M & Rossmeisl, J 2023, 'Following Paths of Maximum Catalytic Activity in the Composition Space of High-Entropy Alloys', Advanced Energy Materials, bind 13, nr. 2, 2202962. https://doi.org/10.1002/aenm.202202962

APA

Plenge, M. K. K., Pedersen, J. K. K., Mints, V. A. A., Arenz, M., & Rossmeisl, J. (2023). Following Paths of Maximum Catalytic Activity in the Composition Space of High-Entropy Alloys. Advanced Energy Materials, 13(2), [2202962]. https://doi.org/10.1002/aenm.202202962

Vancouver

Plenge MKK, Pedersen JKK, Mints VAA, Arenz M, Rossmeisl J. Following Paths of Maximum Catalytic Activity in the Composition Space of High-Entropy Alloys. Advanced Energy Materials. 2023;13(2). 2202962. https://doi.org/10.1002/aenm.202202962

Author

Plenge, Mads K. K. ; Pedersen, Jack K. K. ; Mints, Vladislav A. A. ; Arenz, Matthias ; Rossmeisl, Jan. / Following Paths of Maximum Catalytic Activity in the Composition Space of High-Entropy Alloys. I: Advanced Energy Materials. 2023 ; Bind 13, Nr. 2.

Bibtex

@article{17478b8b8f8e4c5496040ae644249556,
title = "Following Paths of Maximum Catalytic Activity in the Composition Space of High-Entropy Alloys",
abstract = "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.",
keywords = "electrocatalysis, high-entropy alloys, oxygen reduction reaction, ridges, OXYGEN REDUCTION, ENERGY-CONVERSION, ELECTROCATALYSTS",
author = "Plenge, {Mads K. K.} and Pedersen, {Jack K. K.} and Mints, {Vladislav A. A.} and Matthias Arenz and Jan Rossmeisl",
year = "2023",
doi = "10.1002/aenm.202202962",
language = "English",
volume = "13",
journal = "Advanced Energy Materials",
issn = "1614-6832",
publisher = "Wiley - V C H Verlag GmbH & Co. KGaA",
number = "2",

}

RIS

TY - JOUR

T1 - Following Paths of Maximum Catalytic Activity in the Composition Space of High-Entropy Alloys

AU - Plenge, Mads K. K.

AU - Pedersen, Jack K. K.

AU - Mints, Vladislav A. A.

AU - Arenz, Matthias

AU - Rossmeisl, Jan

PY - 2023

Y1 - 2023

N2 - 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.

AB - 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.

KW - electrocatalysis

KW - high-entropy alloys

KW - oxygen reduction reaction

KW - ridges

KW - OXYGEN REDUCTION

KW - ENERGY-CONVERSION

KW - ELECTROCATALYSTS

U2 - 10.1002/aenm.202202962

DO - 10.1002/aenm.202202962

M3 - Journal article

VL - 13

JO - Advanced Energy Materials

JF - Advanced Energy Materials

SN - 1614-6832

IS - 2

M1 - 2202962

ER -

ID: 329429563