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Combined Experimental and Theoretical Investigations of Heterogeneous Dual Cation Sites in Cu,M-FER Zeolites

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Combined Experimental and Theoretical Investigations of Heterogeneous Dual Cation Sites in Cu,M-FER Zeolites

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dc.contributor.author Bulanek, Roman es_ES
dc.contributor.author Frolich, Karel es_ES
dc.contributor.author Cicmanec, Pavel es_ES
dc.contributor.author Nachtigallova, Dana es_ES
dc.contributor.author Pulido Junquera, Maria Angeles es_ES
dc.contributor.author Nachtigall, Petr es_ES
dc.date.accessioned 2013-05-07T10:23:37Z
dc.date.issued 2011
dc.identifier.issn 1932-7447
dc.identifier.uri http://hdl.handle.net/10251/28626
dc.description.abstract Carbon monoxide is frequently used as a probe molecule for characterization of adsorption sites in zeolites by means of infrared (IR) spectroscopy. IR spectra of carbonyl species in zeolites are usually understood within a concept of CO adsorption on a single cation site. This concept, however, is not sufficient in microporous materials when the concentration of cationic sites increases. Adsorption complexes formed on homogeneous dual cation sites were recently described (J. Phys. Chem. B 2006, 110, 22542) based on a combination of experimental and theoretical investigations. The concept of dual cation sites is extended for the situation where CO is strongly bound on the Cu+ cation and it also interacts with the extra-framework alkali-metal cation. The existence and properties of theCOadsorption complexes on such heterogeneous dual cation sites are discussed for Cu,M-FER zeolites (M =H, Na, K, Cs) having various compositions. Based on a good agreement between theoretical (periodic density functional theory) and experimental (IR, microcalorimetry, TPD) results, the interpretation of some IR features is offered. es_ES
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation.ispartof Journal of Physical Chemistry C es_ES
dc.rights Reserva de todos los derechos es_ES
dc.title Combined Experimental and Theoretical Investigations of Heterogeneous Dual Cation Sites in Cu,M-FER Zeolites es_ES
dc.type Artículo es_ES
dc.embargo.lift 10000-01-01
dc.embargo.terms forever es_ES
dc.identifier.doi 10.1021/jp200293y
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 Bulanek, R.; Frolich, K.; Cicmanec, P.; Nachtigallova, D.; Pulido Junquera, MA.; Nachtigall, P. (2011). Combined Experimental and Theoretical Investigations of Heterogeneous Dual Cation Sites in Cu,M-FER Zeolites. Journal of Physical Chemistry C. 115(27):13312-13321. doi:10.1021/jp200293y es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1021/jp200293y es_ES
dc.description.upvformatpinicio 13312 es_ES
dc.description.upvformatpfin 13321 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 115 es_ES
dc.description.issue 27 es_ES
dc.relation.senia 209268


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