Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption
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 shape...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2020 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:2445/170508 |
| Acceso en línea: | https://hdl.handle.net/2445/170508 |
| Access Level: | acceso abierto |
| Palabra clave: | Adsorció Teoria del funcional de densitat Nanopartícules Platí Adsorption Density functionals Nanoparticles Platinum |
| Sumario: | 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. |
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