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Modeling of EPR Parameters for Cu(II): Application to the Selective Reduction of NOx Catalyzed by Cu-Zeolites

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Modeling of EPR Parameters for Cu(II): Application to the Selective Reduction of NOx Catalyzed by Cu-Zeolites

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dc.contributor.author Fernández-Villanueva, Estefanía es_ES
dc.contributor.author Moreno González, Marta es_ES
dc.contributor.author Moliner Marin, Manuel es_ES
dc.contributor.author Blasco Lanzuela, Teresa es_ES
dc.contributor.author Boronat Zaragoza, Mercedes es_ES
dc.contributor.author Corma Canós, Avelino es_ES
dc.date.accessioned 2020-06-04T06:30:26Z
dc.date.available 2020-06-04T06:30:26Z
dc.date.issued 2018-06 es_ES
dc.identifier.issn 1022-5528 es_ES
dc.identifier.uri http://hdl.handle.net/10251/145195
dc.description.abstract [EN] We present a combined theoretical-experimental study aiming to provide information about the location and coordination environment of the Cu2+ species involved in the selective reduction of NOx with NH3 catalyzed by Cu-zeolites. From the experimental side, we show and discuss the EPR spectra of the three molecular sieves most widely used as catalysts for the NH3-SCR-NOx reaction, namely Cu-SSZ-13, Cu-SAPO-34 and Cu-ZSM-5 both in their hydrated state and after dehydration. Then, we investigate the EPR spectra of Cu-SSZ-13 and Cu-SAPO-34 under the following conditions: (i) after NH3 adsorption, (ii) after NO addition, and (iii) in the presence of a NO/O-2 mixture. As regards the theoretical part, an exhaustive computational study has been performed that includes geometry optimization and calculation of the EPR parameters of all the relevant systems involved in the NH3-SCR-NOx reaction. The influence of local geometry and Al/Si distribution in the zeolite framework on the EPR parameters and the most probable location of Cu2+ in each material are analyzed, and assignations of the EPR signals obtained under different reaction conditions are discussed. es_ES
dc.description.sponsorship This work has been supported by the Spanish Government through Severo Ochoa Program (SEV 2012-0267), MAT2015-71261-R and CTQ2015-68951-C3-1-R, and by the European Union through ERC-AdG-2014-671093 (SynCatMatch). Red Española de Supercomputación (RES) and Centre de Càlcul de la Universitat de Valencia are gratefully acknowledged for computational resources and technical support. E.F.V. thanks MINECO for her fellowship SVP-2013-068146. es_ES
dc.language Inglés es_ES
dc.publisher Springer-Verlag es_ES
dc.relation.ispartof Topics in Catalysis es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Cu-zeolites es_ES
dc.subject Theoretical modelling es_ES
dc.subject EPR es_ES
dc.subject NH3-SCR-NO(x)reaction es_ES
dc.subject DFT es_ES
dc.subject.classification QUIMICA ORGANICA es_ES
dc.title Modeling of EPR Parameters for Cu(II): Application to the Selective Reduction of NOx Catalyzed by Cu-Zeolites es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1007/s11244-018-0929-y 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/MINECO//MAT2015-71261-R/ES/DISEÑO RACIONAL DE MATERIALES ZEOLITICOS CON CENTROS METALICOS PARA SU APLICACION EN PROCESOS QUIMICOS SOSTENIBLES, MEDIOAMBIENTALES Y ENERGIAS RENOVABLES/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//SVP-2013-068146/ES/SVP-2013-068146/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//SEV-2012-0267/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//CTQ2015-68951-C3-1-R/ES/TRATAMIENTOS CATALITICOS AVANZADOS PARA LA VALORIZACION DE LA BIOMASA Y LA ELIMINACION DE RESIDUOS ASOCIADOS/ 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.; Moreno González, M.; Moliner Marin, M.; Blasco Lanzuela, T.; Boronat Zaragoza, M.; Corma Canós, A. (2018). Modeling of EPR Parameters for Cu(II): Application to the Selective Reduction of NOx Catalyzed by Cu-Zeolites. Topics in Catalysis. 61(9-11):810-832. https://doi.org/10.1007/s11244-018-0929-y es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1007/s11244-018-0929-y es_ES
dc.description.upvformatpinicio 810 es_ES
dc.description.upvformatpfin 832 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 61 es_ES
dc.description.issue 9-11 es_ES
dc.relation.pasarela S\383405 es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES
dc.contributor.funder European Research Council es_ES
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