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...

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Detalles Bibliográficos
Autores: Viñes Solana, Francesc, Görling, Andreas
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
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spelling Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorptionViñes Solana, FrancescGörling, AndreasAdsorcióTeoria del funcional de densitatNanopartículesPlatíAdsorptionDensity functionalsNanoparticlesPlatinumCu@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.Wiley-VCH2020202120202020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion14 p.application/pdfhttps://hdl.handle.net/2445/170508Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésVersió postprint del document publicat a: https://doi.org/10.1002/chem.201905672Chemistry-A European Journal, 2020, vol. 26, num. 50, p. 11478-11491https://doi.org/10.1002/chem.201905672(c) Wiley-VCH, 2020info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1705082026-05-29T05:05:01Z
dc.title.none.fl_str_mv Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption
title Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption
spellingShingle Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption
Viñes Solana, Francesc
Adsorció
Teoria del funcional de densitat
Nanopartícules
Platí
Adsorption
Density functionals
Nanoparticles
Platinum
title_short Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption
title_full Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption
title_fullStr Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption
title_full_unstemmed Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption
title_sort Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption
dc.creator.none.fl_str_mv Viñes Solana, Francesc
Görling, Andreas
author Viñes Solana, Francesc
author_facet Viñes Solana, Francesc
Görling, Andreas
author_role author
author2 Görling, Andreas
author2_role author
dc.subject.none.fl_str_mv Adsorció
Teoria del funcional de densitat
Nanopartícules
Platí
Adsorption
Density functionals
Nanoparticles
Platinum
topic Adsorció
Teoria del funcional de densitat
Nanopartícules
Platí
Adsorption
Density functionals
Nanoparticles
Platinum
description 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.
publishDate 2020
dc.date.none.fl_str_mv 2020
2020
2020
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/170508
url https://hdl.handle.net/2445/170508
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv 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
dc.rights.none.fl_str_mv (c) Wiley-VCH, 2020
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Wiley-VCH, 2020
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 14 p.
application/pdf
dc.publisher.none.fl_str_mv Wiley-VCH
publisher.none.fl_str_mv Wiley-VCH
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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