Bayesian Optimization of High‐Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction** Article Swipe
Jack K. Pedersen
,
Christian M. Clausen
,
Olga A. Krysiak
,
Bin Xiao
,
Thomas A. A. Batchelor
,
Tobias Löffler
,
Vladislav A. Mints
,
Lars Banko
,
Matthias Arenz
,
Alan Savan
,
Wolfgang Schuhmann
,
Alfred Ludwig
,
Jan Rossmeisl
·
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1002/anie.202108116
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1002/anie.202108116
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.
Related Topics
Concepts
High entropy alloys
Materials science
Alloy
Catalysis
Bayesian optimization
Traverse
Oxygen reduction
Oxygen reduction reaction
Reduction (mathematics)
Density functional theory
Electrochemistry
Binary number
Computer science
Chemical engineering
Nanotechnology
Chemistry
Metallurgy
Physical chemistry
Computational chemistry
Mathematics
Machine learning
Electrode
Engineering
Organic chemistry
Geometry
Arithmetic
Geography
Geodesy
Metadata
- Type
- preprint
- Language
- en
- Landing Page
- https://doi.org/10.1002/ange.202108116
- https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/ange.202108116
- OA Status
- hybrid
- Cited By
- 10
- References
- 36
- Related Works
- 20
- OpenAlex ID
- https://openalex.org/W3169856942
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W3169856942Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1002/anie.202108116Digital Object Identifier
- Title
-
Bayesian Optimization of High‐Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction**Work title
- Type
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preprintOpenAlex work type
- Language
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enPrimary language
- Publication year
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2021Year of publication
- Publication date
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2021-09-10Full publication date if available
- Authors
-
Jack K. Pedersen, Christian M. Clausen, Olga A. Krysiak, Bin Xiao, Thomas A. A. Batchelor, Tobias Löffler, Vladislav A. Mints, Lars Banko, Matthias Arenz, Alan Savan, Wolfgang Schuhmann, Alfred Ludwig, Jan RossmeislList of authors in order
- Landing page
-
https://doi.org/10.1002/ange.202108116Publisher landing page
- PDF URL
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https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/ange.202108116Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
-
hybridOpen access status per OpenAlex
- OA URL
-
https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/ange.202108116Direct OA link when available
- Concepts
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High entropy alloys, Materials science, Alloy, Catalysis, Bayesian optimization, Traverse, Oxygen reduction, Oxygen reduction reaction, Reduction (mathematics), Density functional theory, Electrochemistry, Binary number, Computer science, Chemical engineering, Nanotechnology, Chemistry, Metallurgy, Physical chemistry, Computational chemistry, Mathematics, Machine learning, Electrode, Engineering, Organic chemistry, Geometry, Arithmetic, Geography, GeodesyTop concepts (fields/topics) attached by OpenAlex
- Cited by
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10Total citation count in OpenAlex
- Citations by year (recent)
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2025: 1, 2024: 1, 2023: 5, 2022: 2, 2021: 1Per-year citation counts (last 5 years)
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36Number of works referenced by this work
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20Other works algorithmically related by OpenAlex
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