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dc.contributor.author | Fernández Villanueva, Estefanía | es_ES |
dc.contributor.author | Boronat Zaragoza, Mercedes | es_ES |
dc.contributor.author | Corma Canós, Avelino | es_ES |
dc.date.accessioned | 2021-11-05T14:10:24Z | |
dc.date.available | 2021-11-05T14:10:24Z | |
dc.date.issued | 2020-10-01 | es_ES |
dc.identifier.issn | 1932-7447 | es_ES |
dc.identifier.uri | http://hdl.handle.net/10251/176413 | |
dc.description.abstract | [EN] The selective oxidation of propene to propene oxide (PO) is an industrially relevant and still challenging reaction that requires the design of highly specific catalysts able to improve simultaneously activity and selectivity. Metallic copper exhibits high selectivity toward propene epoxidation that drops when the catalyst surface is oxidized under reaction conditions. On the basis of previous work showing that small planar Cu-5 clusters are more resistant to oxidation than 3D ones, we have performed a detailed theoretical study of the mechanism of propene oxidation with molecular O-2 and atomic O adsorbed on both planar and 3D Cu-5 clusters. The desired pathways leading to PO as well as the undesired routes producing propanal, acetone, or allyl intermediates that finally evolve to acrolein or CO2 have been considered, and the global analysis of all data indicates that planar Cu-5 clusters are promising candidates for the selective epoxidation of propene | es_ES |
dc.description.sponsorship | This work has been supported by the European Union through ERC-AdG-2014-671093 (SynCatMatch) and by the Spanish Government through "Severo Ochoa"(SEV-2016-0683, MINECO) and MAT2017-82288-C2-1-P (AEI/FEDER, UE) Projects. E.F.V. thanks Spanish MINECO for her fellowship SVP-2013-068146. | es_ES |
dc.language | Inglés | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation.ispartof | The Journal of Physical Chemistry C | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject.classification | QUIMICA ORGANICA | es_ES |
dc.title | The Crucial Role of Cluster Morphology on the Epoxidation of Propene Catalyzed by Cu-5: A DFT Study | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1021/acs.jpcc.0c06295 | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2017-82288-C2-1-P/ES/MATERIALES HIBRIDOS MULTIFUNCIONALES BASADOS EN NANO-UNIDADES ESTRUCTURALES ACTIVAS/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//SVP-2013-068146//SVP-2013-068146/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/H2020/671093/EU/MATching zeolite SYNthesis with CATalytic activity/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINISTERIO DE ECONOMÍA, INDUSTRIA Y COMPETITIVIDAD//SEV-2016-0683//Programa Estatal de Fomento de la Investigación Científica y Técnica de Excelencia/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//SVP-2013-068146/ES/SVP-2013-068146/ | es_ES |
dc.rights.accessRights | Abierto | 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 | Fernández Villanueva, E.; Boronat Zaragoza, M.; Corma Canós, A. (2020). The Crucial Role of Cluster Morphology on the Epoxidation of Propene Catalyzed by Cu-5: A DFT Study. The Journal of Physical Chemistry C. 124(39):21549-21558. https://doi.org/10.1021/acs.jpcc.0c06295 | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | https://doi.org/10.1021/acs.jpcc.0c06295 | es_ES |
dc.description.upvformatpinicio | 21549 | es_ES |
dc.description.upvformatpfin | 21558 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 124 | es_ES |
dc.description.issue | 39 | es_ES |
dc.relation.pasarela | S\433671 | es_ES |
dc.contributor.funder | EUROPEAN RESEARCH COUNCIL | es_ES |
dc.contributor.funder | European Regional Development Fund | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad | es_ES |
dc.contributor.funder | Ministerio Ciencia, Innovación y Universidades | es_ES |
dc.contributor.funder | MINISTERIO DE ECONOMÍA, INDUSTRIA Y COMPETITIVIDAD | es_ES |