Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction

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Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction. / Pedersen, Jack Kirk; Clausen, Christian Møgelberg; Krysiak, Olga A.; Xiao, Bin; Batchelor, Thomas A. A.; Löffler, Tobias; Mints, Vladislav A.; Banko, Lars; Arenz, Matthias; Savan, Alan; Schuhmann, Wolfgang; Ludwig, Alfred; Rossmeisl, Jan.

I: Angewandte Chemie International Edition, Bind 60, Nr. 45, 9, 10.09.2021, s. 24144-24152.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Pedersen, JK, Clausen, CM, Krysiak, OA, Xiao, B, Batchelor, TAA, Löffler, T, Mints, VA, Banko, L, Arenz, M, Savan, A, Schuhmann, W, Ludwig, A & Rossmeisl, J 2021, 'Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction', Angewandte Chemie International Edition, bind 60, nr. 45, 9, s. 24144-24152. https://doi.org/10.1002/anie.202108116

APA

Pedersen, J. K., Clausen, C. M., Krysiak, O. A., Xiao, B., Batchelor, T. A. A., Löffler, T., Mints, V. A., Banko, L., Arenz, M., Savan, A., Schuhmann, W., Ludwig, A., & Rossmeisl, J. (2021). Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction. Angewandte Chemie International Edition, 60(45), 24144-24152. [9]. https://doi.org/10.1002/anie.202108116

Vancouver

Pedersen JK, Clausen CM, Krysiak OA, Xiao B, Batchelor TAA, Löffler T o.a. Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction. Angewandte Chemie International Edition. 2021 sep. 10;60(45):24144-24152. 9. https://doi.org/10.1002/anie.202108116

Author

Pedersen, Jack Kirk ; Clausen, Christian Møgelberg ; Krysiak, Olga A. ; Xiao, Bin ; Batchelor, Thomas A. A. ; Löffler, Tobias ; Mints, Vladislav A. ; Banko, Lars ; Arenz, Matthias ; Savan, Alan ; Schuhmann, Wolfgang ; Ludwig, Alfred ; Rossmeisl, Jan. / Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction. I: Angewandte Chemie International Edition. 2021 ; Bind 60, Nr. 45. s. 24144-24152.

Bibtex

@article{d261a9a2905443c8b4389112e866e2c5,
title = "Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction",
abstract = "Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such properties. Too vast, however, to traverse without the proper tools. Here, we report the use of Bayesian optimization on a model based on density functional theory (DFT) to predict the most active compositions for the electrochemical oxygen reduction reaction (ORR) with the least possible number of sampled compositions for the two HEAs Ag-Ir-Pd-Pt-Ru and Ir-Pd-Pt-Rh-Ru. The discovered optima are then scrutinized with DFT and subjected to experimental validation where optimal catalytic activities are verified for Ag–Pd, Ir–Pt, and Pd–Ru binary alloys. This study offers insight into the number of experiments needed for optimizing the vast compositional space of multimetallic alloys which has been determined to be on the order of 50 for ORR on these HEAs.",
keywords = "bayesian optimization, complex solid solutions, Density functional calculations, electrochemistry, high-entropy alloys, bayesian optimization, complex solid solutions, Density functional calculations, electrochemistry, high-entropy alloys",
author = "Pedersen, {Jack Kirk} and Clausen, {Christian M{\o}gelberg} and Krysiak, {Olga A.} and Bin Xiao and Batchelor, {Thomas A. A.} and Tobias L{\"o}ffler and Mints, {Vladislav A.} and Lars Banko and Matthias Arenz and Alan Savan and Wolfgang Schuhmann and Alfred Ludwig and Jan Rossmeisl",
year = "2021",
month = sep,
day = "10",
doi = "10.1002/anie.202108116",
language = "English",
volume = "60",
pages = "24144--24152",
journal = "Angewandte Chemie International Edition",
issn = "1433-7851",
publisher = "Wiley-VCH Verlag GmbH & Co. KGaA",
number = "45",

}

RIS

TY - JOUR

T1 - Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction

AU - Pedersen, Jack Kirk

AU - Clausen, Christian Møgelberg

AU - Krysiak, Olga A.

AU - Xiao, Bin

AU - Batchelor, Thomas A. A.

AU - Löffler, Tobias

AU - Mints, Vladislav A.

AU - Banko, Lars

AU - Arenz, Matthias

AU - Savan, Alan

AU - Schuhmann, Wolfgang

AU - Ludwig, Alfred

AU - Rossmeisl, Jan

PY - 2021/9/10

Y1 - 2021/9/10

N2 - Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such properties. Too vast, however, to traverse without the proper tools. Here, we report the use of Bayesian optimization on a model based on density functional theory (DFT) to predict the most active compositions for the electrochemical oxygen reduction reaction (ORR) with the least possible number of sampled compositions for the two HEAs Ag-Ir-Pd-Pt-Ru and Ir-Pd-Pt-Rh-Ru. The discovered optima are then scrutinized with DFT and subjected to experimental validation where optimal catalytic activities are verified for Ag–Pd, Ir–Pt, and Pd–Ru binary alloys. This study offers insight into the number of experiments needed for optimizing the vast compositional space of multimetallic alloys which has been determined to be on the order of 50 for ORR on these HEAs.

AB - Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such properties. Too vast, however, to traverse without the proper tools. Here, we report the use of Bayesian optimization on a model based on density functional theory (DFT) to predict the most active compositions for the electrochemical oxygen reduction reaction (ORR) with the least possible number of sampled compositions for the two HEAs Ag-Ir-Pd-Pt-Ru and Ir-Pd-Pt-Rh-Ru. The discovered optima are then scrutinized with DFT and subjected to experimental validation where optimal catalytic activities are verified for Ag–Pd, Ir–Pt, and Pd–Ru binary alloys. This study offers insight into the number of experiments needed for optimizing the vast compositional space of multimetallic alloys which has been determined to be on the order of 50 for ORR on these HEAs.

KW - bayesian optimization

KW - complex solid solutions

KW - Density functional calculations

KW - electrochemistry

KW - high-entropy alloys

KW - bayesian optimization

KW - complex solid solutions

KW - Density functional calculations

KW - electrochemistry

KW - high-entropy alloys

U2 - 10.1002/anie.202108116

DO - 10.1002/anie.202108116

M3 - Journal article

C2 - 34506069

VL - 60

SP - 24144

EP - 24152

JO - Angewandte Chemie International Edition

JF - Angewandte Chemie International Edition

SN - 1433-7851

IS - 45

M1 - 9

ER -

ID: 279715522