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dc.contributor.authorValdés, Haydée
dc.contributor.authorMolina Martín, Luis Miguel 
dc.contributor.authorAlonso Martín, Julio Alfonso 
dc.date.accessioned2019-05-21T11:14:06Z
dc.date.available2019-05-21T11:14:06Z
dc.date.issued2019
dc.identifier.citationApplied Surface Science, 2019, vol. 487, p. 244-252es
dc.identifier.issn0169-4332es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/36048
dc.descriptionProducción Científicaes
dc.description.abstractThe presence of water can strongly a ect the reactivity of gold catalysts. For this reason, ab initio density functional simulations have been performed to study the adsorption and dissociation of water on the anatase-TiO2(101) surface, both clean and in the presence of a supported model gold nanocluster, Au4. When adsorbed not too close to the cluster, water is adsorbed and dissociated with roughly the same binding energies and dissociation barriers as in the catalystfree surface. If the molecule adsorbs at the Au/TiO2 perimeter interface, making contact with gold, we nd a slight stabilization of molecular water, whereas dissociated water becomes slightly less stable. The preferential mechanism for water dissociation is found to be a splitting of the H-OH bond at the TiO2 surface, with the gold cluster playing a minor role. Calculations of the relative stability of various water-related species show that the gold catalyst favours accumulation of excess hydroxyls around its perimeter.es
dc.format.mimetypeapplication/pdfes
dc.language.isoenges
dc.publisherElsevieres
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.classificationDensity functional theoryes
dc.subject.classificationTeoría del funcional de densidades
dc.subject.classificationGold catalysises
dc.subject.classificationCatálisis del oroes
dc.subject.classificationTitanium dioxide (TiO2)es
dc.subject.classificationDióxido de titanio (TiO2)es
dc.subject.classificationWateres
dc.subject.classificationAguaes
dc.subject.classificationReaction intermediateses
dc.subject.classificationIntermedio de reacciónes
dc.titleWater adsorption and dissociation on gold catalysts supported on anatase-TiO2(101)es
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holder© 2019 Elsevieres
dc.identifier.doihttps://doi.org/10.1016/j.apsusc.2019.04.249es
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S016943321931267Xes
dc.peerreviewedSIes
dc.description.projectMinisterio de Economía, Industria y Competitividad y Fondo Europeo de Desarrollo ( grants MAT 2011-22781 / MAT 2014-54378-R )es
dc.description.projectConsejería de Educación, Junta de Castilla y León (grants VA050U14 / VA021G18)es
dc.description.projectJunta de Castilla y León (postdoctoral contract CIP13702)es
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International


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