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dc.contributor.author | Sastre Navarro, German Ignacio | es_ES |
dc.date.accessioned | 2017-05-29T10:53:15Z | |
dc.date.available | 2017-05-29T10:53:15Z | |
dc.date.issued | 2016-03 | |
dc.identifier.issn | 2095-0179 | |
dc.identifier.uri | http://hdl.handle.net/10251/81919 | |
dc.description.abstract | [EN] Small pore zeolites, containing 8-rings as the largest, are widely employed as catalysts in the process of methanol-to-olefins (MTO). Reactants and products diffuse with constraints through 8-rings and this is one of the reaction bottlenecks related to zeolite micropore topology. Small pore zeolites and silicon-aluminophosphates (SAPOs) containing cavities, where olefins are mainly formed through the hydrocarbon pool (HP) mechanism, are frequently tested for MTO. Shape selectivity of transition states within the side-chain methylation will be reviewed as this is one of the controlling steps of the MTO process, with particular attention to the role of hexamethylbenzene (HMB) and heptamethylbenzenium cation (HeptaMB(+)), which are the most tipically detected reaction intermediates, common to the paring and side-chain routes within the HP mechanism. The relative stability of these and other species will be reviewed in terms of confinement effects in different cage-based zeolites. The role of the different alkylating agents, methanol, dimethyl ether (DME), and surface methoxy species (SMS) will also be reviewed from the computational viewpoint. | es_ES |
dc.description.sponsorship | This work has been made on the framework of a collaboration with professors Michel Waroquier, Veronique Van Speybroeck and Karen Hemelsoet. Useful discussions and exchange of ideas are gratefully acknowledged. Ministerio de Economia y Competitividad of Spain is thanked by the provision of funding through the excellence programme 'Severo Ochoa' (SEV-2012-0267). | |
dc.language | Inglés | es_ES |
dc.publisher | Springer Verlag (Germany) | es_ES |
dc.relation.ispartof | Frontiers of Chemical Science and Engineering | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject | small pore zeolites | es_ES |
dc.subject | SAPOs | es_ES |
dc.subject | Methanol-toolefins | es_ES |
dc.subject | Hydrocarbon pool mechanism | es_ES |
dc.subject | alkylation of polymethylbenzenes | es_ES |
dc.title | Confinement effects in methanol to olefins catalysed by zeolites. A computational review | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1007/s11705-016-1557-3 | |
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.description.bibliographicCitation | Sastre Navarro, GI. (2016). Confinement effects in methanol to olefins catalysed by zeolites. A computational review. Frontiers of Chemical Science and Engineering. 10(1):76-89. https://doi.org/10.1007/s11705-016-1557-3 | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1007/s11705-016-1557-3 | es_ES |
dc.description.upvformatpinicio | 76 | es_ES |
dc.description.upvformatpfin | 89 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 10 | es_ES |
dc.description.issue | 1 | es_ES |
dc.relation.senia | 328160 | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad |