Viñes Solana, FrancescGörling, Andreas2020-09-102021-02-132020-02-130947-6539https://hdl.handle.net/2445/170508Cu@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.14 p.application/pdfeng(c) Wiley-VCH, 2020AdsorcióTeoria del funcional de densitatNanopartículesPlatíAdsorptionDensity functionalsNanoparticlesPlatinuminfo:eu-repo/semantics/article7016722020-09-10info:eu-repo/semantics/openAccess