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  Design of compositionally complex catalysts: Role of surface segregation

Ferrari, A., & Körmann, F. (2021). Design of compositionally complex catalysts: Role of surface segregation. Journal of Materials Research and Technology, 14, 1830-1836. doi:10.1016/j.jmrt.2021.07.084.

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Design of compositionally complex catalysts_ Role of surface segregation _ Elsevier Enhanced Reader.pdf (Publisher version), 3MB
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Design of compositionally complex catalysts_ Role of surface segregation _ Elsevier Enhanced Reader.pdf
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2021
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The Author(s). Published by Elsevier B.V.

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 Creators:
Ferrari, Alberto1, 2, Author              
Körmann, Fritz3, 4, Author              
Affiliations:
1Materials Science and Engineering, Delft University of Technology, Delft, 2628CD, The Netherlands, ou_persistent22              
2RUB Research School, Ruhr Universität Bochum, Bochum, 44801, Germany, ou_persistent22              
3Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
4Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              

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Free keywords: Atoms; Calculations; Catalysis; Catalysts; Design; Materials properties; Phase space methods; Segregation (metallography); Surface segregation, Complex alloys; Complex catalysts; Compositionally complex alloy; Design cycle; High entropy alloys; Materials design; Mechanical; Multi-component alloy; Phase spaces; Property, Alloys
 Abstract: Besides revealing excellent mechanical properties, compositionally complex alloys are also very promising candidates for applications in heterogeneous catalysis. The opportunity provided by the tremendously large composition phase space to explore new materials and tune the materials properties in the materials design cycle is, however, intrinsically coupled with the challenge of controlling surface segregation, which is generally more severe in multicomponent alloys as compared to simpler systems. We demonstrate this by computing the surface phase diagram of two candidate compositionally complex catalysts. Significant surface segregation is found even at very high temperature and this can strongly affect the catalytic properties of these alloys. We explain the observed phase stabilities in terms of segregation energies and rationalize the segregation trends with canonical models. Finally, we propose a set of descriptors accessible with first-principles calculations that allows to quickly incorporate the evaluation of the segregation during the alloy design process. © 2021 The Author(s)

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 Dates: 2021
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1016/j.jmrt.2021.07.084
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Title: Journal of Materials Research and Technology
  Abbreviation : J. Mater. Res. Technol.
Source Genre: Journal
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Publ. Info: Rio de Janeiro : Elsevier
Pages: - Volume / Issue: 14 Sequence Number: - Start / End Page: 1830 - 1836 Identifier: ISSN: 2238-7854
CoNE: https://pure.mpg.de/cone/journals/resource/2238-7854