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Modeling Realistic Structures of Trimetallic Nanoalloy Catalysts Using Chemically Meaningful Descriptors

By Arravind Subramanian and others at
LogoNational University of Singapore
The computational design of alloy catalysts is hindered by the uncertainty in their structure and arrangement of constituent elements within the lattice of catalyst particles, i.e., their chemical ordering. Moreover, chemical ordering in alloy nanoparticles (nanoalloys) can be affected by the reaction temperature due to thermal disorder. In this study,... Show more
May 15, 2024
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