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Ammonia-Containing Species Formed in Cu-Chabazite As Per In SituEPR, Solid-State NMR, and DFT Calculations

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Ammonia-Containing Species Formed in Cu-Chabazite As Per In SituEPR, Solid-State NMR, and DFT Calculations

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dc.contributor.author Moreno González, Marta es_ES
dc.contributor.author Hueso Fuentes, Beatriz es_ES
dc.contributor.author Boronat Zaragoza, Mercedes es_ES
dc.contributor.author Blasco Lanzuela, Teresa es_ES
dc.contributor.author Corma Canós, Avelino es_ES
dc.date.accessioned 2017-02-20T11:56:41Z
dc.date.issued 2015-03-19
dc.identifier.issn 1948-7185
dc.identifier.uri http://hdl.handle.net/10251/78062
dc.description.abstract Nowadays, the most attractive technology for the elimination of nitric oxides from the exhaust gas of diesel vehicles is the selective catalytic reduction with ammonia (NH3-SCR-NOx) using Cu zeolite with the chabazite structure as the catalyst. Isolated copper species are the active sites, but the reaction intermediates and the overall reaction mechanism are still under debate. Here, we study the interaction of ammonia with zeolite Cu-SSZ-13 (CHA topology) with a uniform distribution of Cu2+ sites prepared in one pot and a conventional Cu-ZSM-5 (MFI topology) for comparison. In situ EPR and solid-state NMR spectroscopies combined with DFT calculations have allowed the identification of NH4+, [Cu(NH3)5]2+, [Cu(Of)2(NH3)2]2+, [Cu(Of)3NH3]2+, [Cu(NH3)2]+, and [CuOf(NH3)]+ (Of being framework oxygen) under different conditions. The results demonstrate that ammonia is able to reduce Cu2+ to Cu+ and provide new information on the species formed in Cu-SSZ-13, which have important implications for the elucidation of the SCR reaction mechanism. es_ES
dc.description.sponsorship The authors acknowledge financial support from the Spanish Ministry of Economy and Competitiveness through the Severo Ochoa program (SEV-2012-0267) and operating grants Consolider Ingenio Multicat CSD-2009-00050, MAT-2012-3856-C02-01, as well as Generalitat Valenciana through the PROMETEOII/2013/011 Project. Red Espanola de Super-computacion (RES) and Centre de Calcul de la Universitat de Valencia are gratefully acknowledged for computational facilities and technical assistance. M.M. and B.H. thank ITQ for grants. en_EN
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation.ispartof Journal of Physical Chemistry Letters es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Chabazite es_ES
dc.subject EPR es_ES
dc.subject NMR es_ES
dc.subject DFT es_ES
dc.subject Nitric oxides es_ES
dc.subject ZSM-5 es_ES
dc.subject SCR. es_ES
dc.subject.classification QUIMICA ORGANICA es_ES
dc.title Ammonia-Containing Species Formed in Cu-Chabazite As Per In SituEPR, Solid-State NMR, and DFT Calculations es_ES
dc.type Artículo es_ES
dc.embargo.lift 10000-01-01
dc.embargo.terms forever es_ES
dc.identifier.doi 10.1021/acs.jpclett.5b00069
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//SEV-2012-0267/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2012-38567-C02-01/ES/MATERIALES ZEOLITICOS COMO ESTRUCTURAS ANFITRIONAS DE NANOPARTICULAS. SINTESIS Y APLICACIONES NANOTECNOLOGICAS, CATALITICAS Y MEDIOAMBIENTALES/ es_ES
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/GVA//PROMETEOII%2F2013%2F011/ES/Catalizadores moleculares y supramoleculares altamente selectivos, estables y energéticamente eficientes en reacciones químicas (PROMETEO)/ es_ES
dc.rights.accessRights Cerrado es_ES
dc.contributor.affiliation Universitat Politècnica de València. Escuela Técnica Superior de Ingenieros Industriales - Escola Tècnica Superior d'Enginyers Industrials 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 Moreno González, M.; Hueso Fuentes, B.; Boronat Zaragoza, M.; Blasco Lanzuela, T.; Corma Canós, A. (2015). Ammonia-Containing Species Formed in Cu-Chabazite As Per In SituEPR, Solid-State NMR, and DFT Calculations. Journal of Physical Chemistry Letters. 6(6):1011-1017. https://doi.org/10.1021/acs.jpclett.5b00069 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi. org/10.1021/acs.jpclett.5b00069 es_ES
dc.description.upvformatpinicio 1011 es_ES
dc.description.upvformatpfin 1017 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 6 es_ES
dc.description.issue 6 es_ES
dc.relation.senia 288382 es_ES
dc.contributor.funder Generalitat Valenciana es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES
dc.contributor.funder Ministerio de Ciencia e Innovación es_ES
dc.contributor.funder Instituto de Tecnología Química UPV-CSIC es_ES


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