Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/112718
Title: Effects of electron transfer in model catalyst composed of Pt nanoparticles on CeO2(111) surface
Author: Kozlov, Sergey
Neyman, Konstantin M.
Keywords: Transport d'electrons
Estructura electrònica
Platí
Catàlisi
Nanopartícules
Electron transport
Electronic structure
Platinum
Catalysis
Nanoparticles
Issue Date: 16-Nov-2016
Publisher: Academic Press
Abstract: Interactions between transition metal nanoparticles and reducible oxide supports are thought to significantly affect the performance of many catalysts. Usually, several metal-support effects act together and cannot be separated from each other. Herein, by means of density-functional calculations we succeeded to single out and quantify effects of the metal-support electron transfer on the structure and electronic properties of important model Pt-ceria catalysts. Namely, we considered ∼1.5 nm large Pt95 and Pt122 particles supported on CeO2(1 1 1). We show that Pt-ceria interactions notably reconstruct Pt nanofacets forming the interface and shift valence d-states of the Pt particles. These effects are rather insensitive to the Pt-ceria electron transfer, at variance with the electronic structure of oxygen anions at the interface, which is significantly affected by the electron transfer. The findings of this work and the special modeling approach applied pave the way for deeper analysis of electronic metal-support interactions in catalysis.
Note: Versió postprint del document publicat a: https://doi.org/10.1016/j.jcat.2016.10.014
It is part of: Journal of Catalysis, 2016, vol. 344, p. 507-514
Related resource: https://doi.org/10.1016/j.jcat.2016.10.014
URI: http://hdl.handle.net/2445/112718
ISSN: 0021-9517
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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