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Title: Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption
Author: Viñes Solana, Francesc
Görling, Andreas
Keywords: Adsorció
Teoria del funcional de densitat
Density functionals
Issue Date: 13-Feb-2020
Publisher: Wiley-VCH
Abstract: Cu@Pt nanoparticles (NPs) are experimentally regarded as improved catalysts for the NO x storage‐reduction, with higher activities and selectivities compared to pure Pt or Cu NPs, and to inverse Pt@Cu NPs. Here, a density‐functional theory based study on such NP models with different sizes and shapes reveals that the observed enhanced stability of Cu@Pt compared to Pt@Cu NPs is due energetic reasons. On both types of core@shell NPs charge is transferred from Cu to Pt, strengthening the NP cohesion energy in Pt@Cu NPs, and spreading charge along the surface in Cu@Pt NPs. The negative surface Pt atoms in the latter diminish the NO bonding due to an energetic rise of the Pt bands, as detected by the appliance of the d ‐band model, although other factors such as atomic low coordination or the presence of an immediate subsurface Pt atom do as well. A charge density difference analysis discloses a donation/backdonation mechanism in the NO adsorption.
Note: Versió postprint del document publicat a:
It is part of: Chemistry-A European Journal, 2020, vol. 26, num. 50, p. 11478-11491
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ISSN: 0947-6539
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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