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Title: Pd single-atom sites on the surface of PdAu nanoparticles: A DFT-based Topological search for suitable compositions
Author: Mamatkulov, Mikhail
Yudanov, Ilya
Bukhtiyarov, Andrey V.
Neyman, Konstantin M.
Keywords: Nanopartícules
Pal·ladi (Element químic)
Compostos metàl·lics
Metallic composites
Issue Date: 7-Jan-2021
Publisher: MDPI
Abstract: Structure of model bimetallic PdAu nanoparticles is analyzed aiming to find Pd:Au ratios optimal for existence of Pd1 single-atom surface sites inside outer Au atomic shell. The analysis is performed using density-functional theory (DFT) calculations and topological approach based on DFT-parameterized topological energy expression. The number of the surface Pd1 sites in the absence of adsorbates is calculated as a function of Pd concentration inside the particles. At low Pd contents none of the Pd atoms emerge on the surface in the lowest-energy chemical orderings. However, surface Pd1 sites become stable, when Pd content inside a Pd-Au particle reaches ca. 60%. Further Pd content increase up to almost pure Pd core is accompanied by increased concentration of surface Pd atoms, mostly as Pd1 sites, although larger Pd ensembles as dimers and linear trimers are formed as well. Analysis of the chemical orderings inside PdAu nanoparticles at different Pd contents revealed that enrichment of the subsurface shell by Pd with predominant occupation of its edge positions precedes emergence of Pd surface species.
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It is part of: Nanomaterials, 2021, vol. 11(1), num. 122
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ISSN: 2079-4991
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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