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Theoretical investigation of gold clusters supported on graphene sheets

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Theoretical investigation of gold clusters supported on graphene sheets

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dc.contributor.author Pulido, Ángeles es_ES
dc.contributor.author Boronat Zaragoza, Mercedes es_ES
dc.contributor.author Corma Canós, Avelino es_ES
dc.date.accessioned 2017-10-03T06:15:02Z
dc.date.available 2017-10-03T06:15:02Z
dc.date.issued 2011
dc.identifier.issn 1144-0546
dc.identifier.uri http://hdl.handle.net/10251/88498
dc.description.abstract [EN] The structure and stabilization of a series of gold (Au-n) clusters (where n = 1, 5, 6, 19 and 39) supported on the perfect and defective (vacancy and/or N-doped) graphene sheets were investigated using a periodic DFT model. Much stronger interaction was found between a gold atom and the graphene sheet with a defective structure that is comparable to interaction energies reported for different transition metal oxide supports. Increasing gold particle size does not weaken the interaction with the single vacancy graphene sheet, where the gold clusters are anchored to the carbon surface through only one gold atom and the cluster shape is preserved. Catalytic performance of Au(100) facets in the isolated and graphene-supported Au-39 nanoparticle (mean size similar to 1 nm) for the O-2 dissociation reaction was investigated. Structure of the involved species along the reaction pathway and energy profile were found very much alike, regardless the reaction takes place on the isolated or graphene-supported gold nanoparticle. es_ES
dc.description.sponsorship The authors thank CICYT (MAT 2006-14274-C02-01), Consolider-Ingenio-2010 (project MULTICAT) for financial support, and Red Espan˜ola de Supercomputacio´n (RES) and Centre de Ca`lcul de la Universitat de Vale`ncia for computational resources and technical assistance.
dc.language Inglés es_ES
dc.publisher Royal Society of Chemistry es_ES
dc.relation.ispartof New Journal of Chemistry es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Scanning-tunneling-microscopy es_ES
dc.subject Walled carbon nanotubes es_ES
dc.subject Augmented-wave method es_ES
dc.subject Chemoselective hydrogenation es_ES
dc.subject Selective oxidation es_ES
dc.subject Catalytic-activity es_ES
dc.subject Active-sites es_ES
dc.subject AU clusters es_ES
dc.subject Nanoparticles es_ES
dc.subject Graphite es_ES
dc.subject.classification QUIMICA ORGANICA es_ES
dc.title Theoretical investigation of gold clusters supported on graphene sheets es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1039/C1NJ20215D
dc.relation.projectID info:eu-repo/grantAgreement/MEC//MAT2006-14274-C02-01/ES/DISEÑO MOLECULAR DE NANOMATERIALES ESTRUCTURADOS ORGANICOS-INORGANICOS PARA SU APLICACION EN CATALISIS, SEPARACION DE GASES Y BIOMEDICA/ es_ES
dc.rights.accessRights Cerrado es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Química - Departament de Química es_ES
dc.description.bibliographicCitation Pulido, Á.; Boronat Zaragoza, M.; Corma Canós, A. (2011). Theoretical investigation of gold clusters supported on graphene sheets. New Journal of Chemistry. 35(10):2153-2161. https://doi.org/10.1039/C1NJ20215D es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://doi.org/10.1039/c1nj20215d es_ES
dc.description.upvformatpinicio 2153 es_ES
dc.description.upvformatpfin 2161 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 35 es_ES
dc.description.issue 10 es_ES
dc.relation.senia 209074 es_ES
dc.identifier.eissn 1369-9261
dc.contributor.funder Ministerio de Educación y Ciencia


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