- High entropy alloys (HEA) comprise a huge search space for new electrocatalysts. Next to element combinations, the optimization of the chemical composition is essential for tuning HEA to specific catalytic processes. Simulations of electrocatalytic activity can guide experimental efforts. Yet, the currently available underlying model assumptions do not necessarily align with experimental evidence. To study deviations of theoretical models and experimental data requires statistically relevant datasets. Here, a combinatorial strategy for acquiring large experimental datasets of multi-dimensional composition spaces is presented. Ru–Rh–Pd–Ir–Pt is studied as an exemplary, highly relevant HEA system. Systematic comparison with computed electrochemical activity enables the study of deviations from theoretical model assumptions for compositionally complex solid solutions in the experiment. The results suggest that the experimentally obtained distribution of surface atoms deviates from the ideal distribution of atoms in the model. Leveraging both advanced simulation and large experimental data enables the estimation of electrocatalytic activity and solid-solution stability trends in the 5D composition space of the HEA system. A perspective on future directions for the development of active and stable HEA catalysts is outlined.
MetadatenAuthor: | Lars BankoORCiDGND, Olga A. KrysiakORCiDGND, Jack K. PedersenGND, Bin XiaoGND, Alan SavanORCiDGND, Tobias LöfflerORCiDGND, Sabrina BahaGND, Jan RossmeislGND, Wolfgang SchuhmannORCiDGND, Alfred LudwigORCiDGND |
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URN: | urn:nbn:de:hbz:294-85998 |
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DOI: | https://doi.org/10.1002/aenm.202103312 |
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Parent Title (English): | Advanced energy materials |
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Publisher: | Wiley-VCH |
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Place of publication: | Weinheim |
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Document Type: | Article |
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Language: | English |
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Date of Publication (online): | 2022/02/17 |
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Date of first Publication: | 2022/01/05 |
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Publishing Institution: | Ruhr-Universität Bochum, Universitätsbibliothek |
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Tag: | electrocatalysts; high entropy alloys; high-throughput experimentation; materials discovery |
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Volume: | 12 |
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Issue: | 8, Article 2103312 |
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First Page: | 2103312-1 |
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Last Page: | 2103312-9 |
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Institutes/Facilities: | Institut für Werkstoffe, Materials Discovery and Interfaces |
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Dewey Decimal Classification: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften, Maschinenbau |
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open_access (DINI-Set): | open_access |
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faculties: | Fakultät für Maschinenbau |
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Licence (English): | Creative Commons - CC BY-NC-ND 4.0 - Attribution-NonCommercial-NoDerivatives 4.0 International |
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