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Partially oxidized gold nanoparticles: a catalytic base-free system for the aerobic homocoupling of alkynes

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Partially oxidized gold nanoparticles: a catalytic base-free system for the aerobic homocoupling of alkynes

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dc.contributor.author Boronat Zaragoza, Mercedes es_ES
dc.contributor.author Laursen, Siris Odin es_ES
dc.contributor.author Leyva Perez, Antonio es_ES
dc.contributor.author Oliver Meseguer, Judit es_ES
dc.contributor.author Cómbita Merchán, Diego Fernando es_ES
dc.contributor.author Corma Canós, Avelino
dc.date.accessioned 2016-04-13T08:56:50Z
dc.date.available 2016-04-13T08:56:50Z
dc.date.issued 2014-06
dc.identifier.issn 0021-9517
dc.identifier.uri http://hdl.handle.net/10251/62481
dc.description.abstract The mechanism of alkyne homocoupling over gold nanoparticles and clusters, isolated and supported on CeO2, has been theoretically investigated by means of periodic DFT calculations. The theoretical study indicates that O2 dissociation on gold generates basic O atoms able to abstract the proton of the alkyne, and cationic Aud+ and Au+ species that decrease the activation barrier for the CAC bond forming step. Kinetic results show that the base-free homocoupling of alkynes is effectively catalyzed by gold nanoparticles supported on different solids, and confirm the theoretical prediction es_ES
dc.description.sponsorship Financial support from Spanish MCIINN (Consolider Ingenio 2010-MULTICAT CSD2009-00050 and Subprograma de apoyo a Centros y Universidades de Excelencia Severo Ochoa SEV 2012 0267 Projects) is acknowledged. Red Espanola de Supercomputacion (RES) and Centre de Calcul de la Universitat de Valencia are gratefully acknowledged for computational facilities and technical assistance. A.L.-P. and J.O.-M. also thank ITQ for a contract. en_EN
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 Gold es_ES
dc.subject Heterogeneous catalysis es_ES
dc.subject DFT es_ES
dc.subject Oxidative coupling of alkynes es_ES
dc.subject Reaction mechanism es_ES
dc.subject C-H activation es_ES
dc.subject.classification QUIMICA ORGANICA es_ES
dc.title Partially oxidized gold nanoparticles: a catalytic base-free system for the aerobic homocoupling of alkynes es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1016/j.jcat.2014.04.003
dc.relation.projectID info:eu-repo/grantAgreement/MICINN//CSD2009-00050/ES/Desarrollo de catalizadores más eficientes para el diseño de procesos químicos sostenibles y produccion limpia de energia/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//SEV-2012-0267/ 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 Boronat Zaragoza, M.; Laursen, SO.; Leyva Perez, A.; Oliver Meseguer, J.; Cómbita Merchán, DF.; Corma Canós, A. (2014). Partially oxidized gold nanoparticles: a catalytic base-free system for the aerobic homocoupling of alkynes. Journal of Catalysis. 315:6-14. https://doi.org/10.1016/j.jcat.2014.04.003 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1016/j.jcat.2014.04.003 es_ES
dc.description.upvformatpinicio 6 es_ES
dc.description.upvformatpfin 14 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 315 es_ES
dc.relation.senia 282349 es_ES
dc.identifier.eissn 1090-2694
dc.contributor.funder Ministerio de Ciencia e Innovación es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES


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