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dc.contributor.author | Boronat Zaragoza, Mercedes | es_ES |
dc.contributor.author | Martínez, Cristina | es_ES |
dc.contributor.author | Corma Canós, Avelino | es_ES |
dc.date.accessioned | 2018-07-06T07:16:21Z | |
dc.date.available | 2018-07-06T07:16:21Z | |
dc.date.issued | 2011 | es_ES |
dc.identifier.issn | 1463-9076 | es_ES |
dc.identifier.uri | http://hdl.handle.net/10251/105397 | |
dc.description.abstract | [EN] The activity and selectivity towards carbonylation presented by Bronsted acid sites located inside the 8MR pockets or in the main 12MR channels of mordenite is studied by means of quantum-chemical calculations, and the mechanistic differences between methanol and DME carbonylation are investigated. The selectivity towards carbonylation is higher inside the 8MR pockets, where the competitive formation of DME and hydrocarbons that finally leads to catalyst deactivation is sterically impeded. Moreover, inclusion of dispersion interactions in the calculations leads to agreement between the calculated activation barriers for the rate determining step and the experimentally observed higher reactivity of methoxy groups located inside the 8MR channels. | es_ES |
dc.description.sponsorship | The authors thank CICYT (MAT 2006-14274-C02-01) and Consolider-Ingenio-2010 (project MULTICAT) for financial support. | |
dc.language | Inglés | es_ES |
dc.publisher | The Royal Society of Chemistry | es_ES |
dc.relation.ispartof | Physical Chemistry Chemical Physics | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject.classification | QUIMICA ORGANICA | es_ES |
dc.title | Mechanistic differences between methanol and dimethyl ether carbonylation in side pockets and large channels of mordenite | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1039/C0CP01996H | 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.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.; Martínez, C.; Corma Canós, A. (2011). Mechanistic differences between methanol and dimethyl ether carbonylation in side pockets and large channels of mordenite. Physical Chemistry Chemical Physics. 13(7):2603-2612. doi:10.1039/C0CP01996H | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | http://doi.org/10.1039/C0CP01996H | es_ES |
dc.description.upvformatpinicio | 2603 | es_ES |
dc.description.upvformatpfin | 2612 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 13 | es_ES |
dc.description.issue | 7 | es_ES |
dc.relation.pasarela | S\39936 | es_ES |
dc.contributor.funder | Comisión Interministerial de Ciencia y Tecnología | es_ES |
dc.contributor.funder | Ministerio de Ciencia e Innovación | |
dc.contributor.funder | Ministerio de Educación y Ciencia |