A DFT study of molecular adsorption on Au–Rh nanoalloys
| Autor: | Laurent Piccolo, Ziyou Li, Ilker Demiroglu, Roy L. Johnston |
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| Přispěvatelé: | IRCELYON-Catalyse Hétérogène pour la Transition Energétique (CATREN), Institut de recherches sur la catalyse et l'environnement de Lyon (IRCELYON), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC) |
| Rok vydání: | 2016 |
| Předmět: |
Molecular adsorption
Chemistry [CHIM.CATA]Chemical Sciences/Catalysis 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Catalysis [SHS]Humanities and Social Sciences 0104 chemical sciences Adsorption Computational chemistry Relaxation effect DFT study [SDE]Environmental Sciences Physical chemistry Density functional theory 0210 nano-technology Nanoscopic scale Bimetallic strip ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Catalysis science and Technology Catalysis science and Technology, Royal Chemical Society of Chemistry, 2016, 6, pp.6916-6931. ⟨10.1039/C6CY01107A⟩ |
| ISSN: | 2044-4761 2044-4753 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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