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http://hdl.handle.net/2445/170508
Title: | Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption |
Author: | Viñes Solana, Francesc Görling, Andreas |
Keywords: | Adsorció Teoria del funcional de densitat Nanopartícules Platí Adsorption Density functionals Nanoparticles Platinum |
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: https://doi.org/10.1002/chem.201905672 |
It is part of: | Chemistry-A European Journal, 2020, vol. 26, num. 50, p. 11478-11491 |
URI: | http://hdl.handle.net/2445/170508 |
Related resource: | https://doi.org/10.1002/chem.201905672 |
ISSN: | 0947-6539 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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701672.pdf | 14.44 MB | Adobe PDF | View/Open |
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