A DFT study of molecular adsorption on Au–Rh nanoalloys

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  • Institut de recherches sur la catalyse et l'environnement de Lyon (IRCELYON), UMR 5256 CNRS & Université Claude Bernard – Lyon 1, 2 avenue Albert Einstein, 69626 Villeurbanne


Density functional theory calculations are performed to investigate both mixing and adsorption properties of 38-atom and 79-atom Au–Rh nanoalloys at the nanoscale. The RhcoreAushell and RhballAucup isomers are found to be energetically favourable with respect to other isomers. The adsorption strengths of reactive species such as H2, O2 and CO are found to be greater on the Rh part than on the Au part of the nanoalloys and therefore a core–shell inversion is found to be feasible under a molecular environment. It is also found that underlying Rh atoms decrease the adsorption strength on the Au part whereas underlying Au atoms increase it on the Rh part of the nanoalloys. The strain, alloying and relaxation effects on adsorption strength are characterized using a sequential approach and their competing nature is demonstrated for the Au–Rh bimetallic system.


Original languageEnglish
Pages (from-to)6916-6931
JournalCatalysis Science and Technology
Issue number18
Early online date30 Jun 2016
Publication statusPublished - 21 Sep 2016