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
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/85095
Title:
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Confinement effects in the hydrogen adsorption on paddle wheel containing metal organic frameworks
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Author:
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Gómez, Diego A.
Combariza Montañez, Aldo Fabrizzio
Sastre Navarro, German Ignacio
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UPV Unit:
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Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química
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Issued date:
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Abstract:
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[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) ...[+]
[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.
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Subjects:
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Gas adsorption
,
H-2 adsorption
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Storage
,
Sites
,
Molecules
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Sorption
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Binding
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Equilibrium
,
Capacity
,
Dynamics
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Copyrigths:
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Cerrado |
Source:
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Physical Chemistry Chemical Physics. (issn:
1463-9076
) (eissn:
1463-9084
)
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DOI:
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10.1039/c2cp23146h
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Publisher:
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Royal Society of Chemistry
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Publisher version:
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http://doi.org/10.1039/c2cp23146h
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Project ID:
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Ministerio de Ciencia e Innovación, Spain [MAT2007-64682]
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Thanks:
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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 ...[+]
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.
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Type:
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Artículo
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