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Confinement effects in the hydrogen adsorption on paddle wheel containing metal organic frameworks

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Confinement effects in the hydrogen adsorption on paddle wheel containing metal organic frameworks

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dc.contributor.author Gómez, Diego A. es_ES
dc.contributor.author Combariza Montañez, Aldo Fabrizzio es_ES
dc.contributor.author Sastre Navarro, German Ignacio es_ES
dc.date.accessioned 2017-07-13T11:51:43Z
dc.date.available 2017-07-13T11:51:43Z
dc.date.issued 2012
dc.identifier.issn 1463-9076
dc.identifier.uri http://hdl.handle.net/10251/85095
dc.description.abstract [EN] The confinement effects upon hydrogen adsorption in Cu(II)-paddle wheel containing metal-organic frameworks (MOFs) were evaluated and rationalized in terms of the structural properties (cavity types and pore diameters) of PCN-12, HKUST-1, MOF-505, NOTT-103 and NOTT-112. First-principles calculations were employed to identify the strongest adsorption positions at the paddle wheel inorganic building unit (IBU). The adsorption centres due to confinement were located through analysis of 3D occupancy maps obtained from the hydrogen trajectories computed via molecular dynamics simulations. It was found that the confinement enhances the adsorption on the weakest adsorption centres around the IBU in regions close to the narrowest windows and promotes the formation of new adsorption regions into the small cavities. Our results indicate that at low pressure, the high H-2 uptake in these materials is partly due to the presence of small cavities (5.3-8.5 angstrom) or narrow windows where the long-range contribution to the adsorption becomes important. Conversely, confinement effects in cavities with diameters > 12 angstrom were not observed. es_ES
dc.description.sponsorship The authors thank Prof. David Sholl and Emmanuel Haldoupis for the computation of LCD and PLD values. AFC thanks a doctoral fellowship provided by the Instituto de Tecnologia Quimica UPV-CSIC. We thank Ministerio de Ciencia e Innovacion of Spain for funding through project MAT2007-64682. en_EN
dc.language Inglés es_ES
dc.publisher Royal Society of Chemistry es_ES
dc.relation Ministerio de Ciencia e Innovación, Spain [MAT2007-64682] es_ES
dc.relation.ispartof Physical Chemistry Chemical Physics es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Gas adsorption es_ES
dc.subject H-2 adsorption es_ES
dc.subject Storage es_ES
dc.subject Sites es_ES
dc.subject Molecules es_ES
dc.subject Sorption es_ES
dc.subject Binding es_ES
dc.subject Equilibrium es_ES
dc.subject Capacity es_ES
dc.subject Dynamics es_ES
dc.title Confinement effects in the hydrogen adsorption on paddle wheel containing metal organic frameworks es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1039/c2cp23146h
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 Gómez, DA.; Combariza Montañez, AF.; Sastre Navarro, GI. (2012). Confinement effects in the hydrogen adsorption on paddle wheel containing metal organic frameworks. Physical Chemistry Chemical Physics. 14(7):2508-2517. doi:10.1039/c2cp23146h es_ES
dc.description.accrualMethod Senia es_ES
dc.relation.publisherversion http://doi.org/10.1039/c2cp23146h es_ES
dc.description.upvformatpinicio 2508 es_ES
dc.description.upvformatpfin 2517 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 14 es_ES
dc.description.issue 7 es_ES
dc.relation.senia 217087 es_ES
dc.identifier.eissn 1463-9084
dc.identifier.pmid 22252608


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