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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.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.relation.projectID | info:eu-repo/grantAgreement/MEC//MAT2007-64682/ES/ADSORCION Y CATALISIS EN SOLIDOS POROSOS METAL-ORGANICOS POR METODOS QUIMICO-COMPUTACIONALES/ | 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 | 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. https://doi.org/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 Educación y Ciencia | |
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