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Effect of the support on the electronic structure of Au nanoparticles supported on transition metal carbides: Choice of the best substrate for Au activation

Authordc.contributor.authorFlorez, Elizabeth 
Authordc.contributor.authorFeria, Leticia 
Authordc.contributor.authorViñes, Francesc 
Authordc.contributor.authorRodriguez, Jose A. 
Authordc.contributor.authorIllas, Francesc 
Admission datedc.date.accessioned2018-12-20T15:10:33Z
Available datedc.date.available2018-12-20T15:10:33Z
Publication datedc.date.issued2009
Cita de ítemdc.identifier.citationJournal of Physical Chemistry C, Volumen 113, Issue 46, 2018, Pages 19994-20001
Identifierdc.identifier.issn19327447
Identifierdc.identifier.issn19327455
Identifierdc.identifier.other10.1021/jp907043g
Identifierdc.identifier.urihttp://repositorio.uchile.cl/handle/2250/158238
Abstractdc.description.abstractPeriodic density functional theory calculations on large supercells have been carried out to investigate the atomic and electronic structure of small gold particles (Au2, Au4, Au9, Au13, and Au14) supported on the (001) surface of various transition metal carbides (TiC, ZrC, VC, and δ-MoC). All the supported Au particles exhibited strong interactions with the C sites of the metal-carbide surfaces. Nevertheless, the interactions between adsorbed Au atoms were attractive, thus ultimately facilitating nucleation of two- or three-dimensional metal particles. The presence of the underlying carbide strongly modified the electronic structure and charge density of the supported metal particles resulting in the experimentally proven improved catalytic performance of the resulting systems as compared with cases where the support is an oxide. The electronic perturbations were quite strong for two-dimensional gold particles directly in contact with the carbide substrates and gradually decreased fo
Lenguagedc.language.isoen
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
Sourcedc.sourceJournal of Physical Chemistry C
Keywordsdc.subjectElectronic, Optical and Magnetic Materials
Keywordsdc.subjectEnergy (all)
Keywordsdc.subjectPhysical and Theoretical Chemistry
Keywordsdc.subjectSurfaces, Coatings and Films
Títulodc.titleEffect of the support on the electronic structure of Au nanoparticles supported on transition metal carbides: Choice of the best substrate for Au activation
Document typedc.typeArtículo de revista
Catalogueruchile.catalogadorSCOPUS
Indexationuchile.indexArtículo de publicación SCOPUS
uchile.cosechauchile.cosechaSI


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Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile