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dc.contributor.author | Boronat Zaragoza, Mercedes | es_ES |
dc.contributor.author | Corma Canós, Avelino | es_ES |
dc.contributor.author | Illas, Francesc | es_ES |
dc.contributor.author | Radilla, Juan | es_ES |
dc.contributor.author | Ródenas, Tania | es_ES |
dc.contributor.author | Sabater Picot, Mª José | es_ES |
dc.date.accessioned | 2020-04-17T12:52:38Z | |
dc.date.available | 2020-04-17T12:52:38Z | |
dc.date.issued | 2011 | es_ES |
dc.identifier.issn | 0021-9517 | es_ES |
dc.identifier.uri | http://hdl.handle.net/10251/140988 | |
dc.description.abstract | [EN] The complete reaction pathway for the selective alcohol oxidation to aldehyde has been obtained from periodic density functional theory (DFT) calculations on a series of catalyst models having Au atoms with different coordination number. A clear trend exists in the reactivity of the surfaces: it increases with decreasing the Au coordination number, suggesting that a distribution of Au sites with different activity might exist on the surface of real catalysts. This hypothesis emerging from the theoretical study has been experimentally confirmed by measuring the kinetics of benzyl alcohol oxidation on a series of Au/MgO catalysts having different particle diameter and therefore different concentration and distribution of low coordinated Au sites. | es_ES |
dc.description.sponsorship | We thank Consolider-Ingenio 2010 (project MULTICAT), Spanish MICINN (Projects FIS2008-02238 and MAT2006-14274- C02-01), Generalitat Valenciana (Project PROMETEO/2008/130), Generalitat de Catalunya (grants 2009SGR1041 and XRQTC) and COST Action D41 Inorganic oxides: surfaces and interfaces for financial support and Red Española de Supercomputación (RES) for computational resources and technical assistance. J.R. expresses his gratitude to the Mexican CONACyT for a postdoctoral fellowship. T. R. thanks Consejo Superior de Investigaciones Científicas for I3-P fellowships. FI acknowledges support received through the 2009 ICREA Academia prize for excellence in research. | es_ES |
dc.language | Inglés | es_ES |
dc.publisher | Elsevier | es_ES |
dc.relation.ispartof | Journal of Catalysis | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject | Catalysis | es_ES |
dc.subject | Au | es_ES |
dc.subject | DFT | es_ES |
dc.subject | Alcohol oxidation | es_ES |
dc.subject | Selectivity | es_ES |
dc.subject.classification | QUIMICA ORGANICA | es_ES |
dc.title | Mechanism of selective alcohol oxidation to aldehydes on gold catalysts: influence of surface roughness on reactivity | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1016/j.cat.2010.11.013 | es_ES |
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.relation.projectID | info:eu-repo/grantAgreement/COST//D41/EU/Inorganic oxides: surfaces and interfaces/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/Generalitat Valenciana//PROMETEO08%2F2008%2F130/ES/Química sostenible: Catalizadores moleculares y supramoleculares altamente selectivos, estables y energéticamente eficientes en reacciones químicas./ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MICINN//FIS2008-02238/ES/MODELIZACION AB INITIO DE MATERIALES DE IMPORTANCIA TECNOLOGICA BASADOS EN OXIDOS, METALES Y LAS COMBINACIONES DE AMBOS: DE LA ESCALA NANOMETRICA AL SISTEMA EXTENDIDO/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/Generalitat de Catalunya//2009 SGR 1041/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/CSIC//I3-P fellowships/ | es_ES |
dc.rights.accessRights | Cerrado | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Departamento de Química - Departament de Química | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química | es_ES |
dc.description.bibliographicCitation | Boronat Zaragoza, M.; Corma Canós, A.; Illas, F.; Radilla, J.; Ródenas, T.; Sabater Picot, MJ. (2011). Mechanism of selective alcohol oxidation to aldehydes on gold catalysts: influence of surface roughness on reactivity. Journal of Catalysis. 278(1):50-58. https://doi.org/10.1016/j.cat.2010.11.013 | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | https://doi.org/10.1016/j.jcat.2010.11.013 | es_ES |
dc.description.upvformatpinicio | 50 | es_ES |
dc.description.upvformatpfin | 58 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 278 | es_ES |
dc.description.issue | 1 | es_ES |
dc.relation.pasarela | S\40323 | es_ES |
dc.contributor.funder | Generalitat Valenciana | es_ES |
dc.contributor.funder | Generalitat de Catalunya | es_ES |
dc.contributor.funder | Ministerio de Ciencia e Innovación | es_ES |
dc.contributor.funder | European Cooperation in Science and Technology | es_ES |
dc.contributor.funder | Consejo Nacional de Ciencia y Tecnología, México | es_ES |
dc.contributor.funder | Ministerio de Educación y Ciencia | es_ES |