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Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation

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Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation

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Nombre: Carlos O. Arean;GEMMA ...
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dc.contributor.author Otero Arean, C. es_ES
dc.contributor.author Turnes Palomino, G. es_ES
dc.contributor.author Llop Carayol, M. R. es_ES
dc.contributor.author Pulido Junquera, Maria Angeles es_ES
dc.contributor.author Rubes, M. es_ES
dc.contributor.author Bludsky, O. es_ES
dc.contributor.author Nachtigall, P. es_ES
dc.date.accessioned 2016-06-17T07:52:02Z
dc.date.available 2016-06-17T07:52:02Z
dc.date.issued 2009-07-28
dc.identifier.issn 0009-2614
dc.identifier.uri http://hdl.handle.net/10251/66082
dc.description.abstract [EN] Adsorption of H(2) on the zeolite Ca-A was investigated by a combination of variable temperature IR spectroscopy and calculations at the periodic DFT level. Calculations showed that adsorption complexes can be formed on two types of adsorption sites: Ca(2+) in the center of six-member rings and Ca(2+) in eight-member rings. Only the former adsorption complexes were experimentally observed in IR spectra; they are characterized by H-H stretching frequency of 4083 cm (1) and Delta H(0) = -12 kJ/mol in agreement with calculated results. The most likely explanation for not observing the adsorption complex on Ca(2+) in 8-member rings is that the geometry of the complex does not render the H-H stretching mode IR active. (C) 2009 Published by Elsevier B. V. es_ES
dc.description.sponsorship Work in Prague was supported by research projects 203/09/0143 (GA C. R), MSM0021620857 and LC512 (MSMT C. R). AP acknowledges the support from Spanish MICINN (post-doctoral fellowship). The Spanish MICINN and FEDER funds are gratefully acknowledged for financial support to the work done at the UIB (Projects MAT2008-00089 and PCI2006-A7-0618). The access to the META Centrum computing facilities provided under the research intent MSM6383917201 is acknowledged.
dc.language Inglés es_ES
dc.publisher Elsevier es_ES
dc.relation.ispartof Chemical Physics Letters es_ES
dc.rights Reserva de todos los derechos es_ES
dc.title Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1016/j.cplett.2009.06.058
dc.relation.projectID info:eu-repo/grantAgreement/MSMT//MSMT%2F203%2F09%2F0143/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MSMT//MSM0021620857/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MSMT//LC512/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MICINN//MAT2008-00089/ES/SOLIDOS MICROPOROSOS PARA EL TRANSPORTE Y USO DEL HIDROGENO COMO COMBUSTIBLE/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MEC//PCI2006-A7-0618/ES/Estudios teóricos y espectroscópicos sobre la adsorción de gases en sólidos porosos periódicos/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MSMT//MSM6383917201/ 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 Otero Arean, C.; Turnes Palomino, G.; Llop Carayol, MR.; Pulido Junquera, MA.; Rubes, M.; Bludsky, O.; Nachtigall, P. (2009). Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation. Chemical Physics Letters. 447(1-3):139-143. https://doi.org/10.1016/j.cplett.2009.06.058 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1016/j.cplett.2009.06.058 es_ES
dc.description.upvformatpinicio 139 es_ES
dc.description.upvformatpfin 143 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 447 es_ES
dc.description.issue 1-3 es_ES
dc.relation.senia 210423 es_ES
dc.contributor.funder Ministerio de Ciencia e Innovación
dc.contributor.funder Ministry of Education, Youth and Sports, República Checa
dc.contributor.funder Ministerio de Educación y Ciencia es_ES


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