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oai:recercat.cat:2445/1705082025-12-04T20:59:52Zcom_2072_1057col_2072_478796col_2072_478917

Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption Viñes Solana, Francesc Görling, Andreas Adsorció Teoria del funcional de densitat Nanopartícules Platí Adsorption Density functionals Nanoparticles Platinum 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. 2020-09-10T08:47:16Z 2021-02-13T06:10:20Z 2020-02-13 2020-09-10T08:47:16Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Versió postprint del document publicat a: https://doi.org/10.1002/chem.201905672 Chemistry-A European Journal, 2020, vol. 26, num. 50, p. 11478-11491 https://doi.org/10.1002/chem.201905672 (c) Wiley-VCH, 2020 info:eu-repo/semantics/openAccess Wiley-VCH Articles publicats en revistes (Ciència dels Materials i Química Física)