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From microscopic insights of H2 adsorption to uptake estimations in MOFs

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From microscopic insights of H2 adsorption to uptake estimations in MOFs

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dc.contributor.author Gomez, Diego A. es_ES
dc.contributor.author Sastre Navarro, German Ignacio es_ES
dc.date.accessioned 2017-07-13T12:29:01Z
dc.date.available 2017-07-13T12:29:01Z
dc.date.issued 2011
dc.identifier.issn 1463-9076
dc.identifier.uri http://hdl.handle.net/10251/85101
dc.description.abstract [EN] The adsorption of hydrogen in MOFs takes place mainly close to the inorganic secondary building unit (IBU). The adsorption capacities on MIL-88, UiO-66, MIL-47 and MFU-1 were investigated. Quantum chemical calculations at the ab initio HF/MP2 theoretical level were employed to estimate the maximum uptake of H-2 molecules per metallic centre. Extrapolating the results on small clusters to the unit cell of each particular MOF, the H-2 uptakes (gravimetric and volumetric) were estimated. The loading of hydrogen per metal atom (H-2 molecules/M-atom) and the density of metal atoms (M-atoms angstrom(-3)) were defined as useful parameters to assess hydrogen storage properties and to estimate the optimum density that the material should have to be a good H-2 adsorbent. It was found that values above 3 H-2 molecules/M-atom and around 0.004 M-atoms angstrom(-3) for MOFs with densities around 0.7-1.0 g cm(-3) are required to reach the 2015 storage targets. es_ES
dc.description.sponsorship The authors thank Dr Kaido Sillar for useful comments about thermal contributions to the estimated adsorption energies. We thank Ministerio de Ciencia e Innovacion of Spain for funding through projects MAT2007-64682 and Consolider-Ingenio 2010 (MULTICAT). The authors thankfully acknowledge the computer resources (CaesarAugusta), technical expertise and assistance provided by the Barcelona Supercomputing Center, the Spanish Supercomputing Network (RES) and BIFI (Institute for Biocomputation and Physics of Complex Systems).
dc.language Inglés es_ES
dc.publisher Royal Society of Chemistry es_ES
dc.relation MICINN/MAT2007-64682 es_ES
dc.relation.ispartof Physical Chemistry Chemical Physics es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject metal-organic frameworks es_ES
dc.subject Hydrogen-storage materials es_ES
dc.subject Secondary building units es_ES
dc.subject Ab initio es_ES
dc.subject Basis-set es_ES
dc.subject Sites es_ES
dc.subject Design es_ES
dc.subject Dispersion es_ES
dc.subject Strength es_ES
dc.subject Elements es_ES
dc.title From microscopic insights of H2 adsorption to uptake estimations in MOFs es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1039/C1CP21865D
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 Gomez, DA.; Sastre Navarro, GI. (2011). From microscopic insights of H2 adsorption to uptake estimations in MOFs. Physical Chemistry Chemical Physics. 13(37):16558-16568. doi:10.1039/C1CP21865D es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://doi.org/10.1039/c1cp21865d es_ES
dc.description.upvformatpinicio 16558 es_ES
dc.description.upvformatpfin 16568 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 13 es_ES
dc.description.issue 37 es_ES
dc.relation.senia 217083 es_ES
dc.identifier.pmid 21860867
dc.contributor.funder Ministerio de Ciencia e Innovación
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