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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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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

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Título: From microscopic insights of H2 adsorption to uptake estimations in MOFs
Autor: Gomez, Diego A. Sastre Navarro, German Ignacio
Entidad UPV: Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química
Fecha difusión:
Resumen:
[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 ...[+]
Palabras clave: metal-organic frameworks , Hydrogen-storage materials , Secondary building units , Ab initio , Basis-set , Sites , Design , Dispersion , Strength , Elements
Derechos de uso: Cerrado
Fuente:
Physical Chemistry Chemical Physics. (issn: 1463-9076 )
DOI: 10.1039/C1CP21865D
Editorial:
Royal Society of Chemistry
Versión del editor: http://doi.org/10.1039/c1cp21865d
Código del Proyecto:
info:eu-repo/grantAgreement/MEC//MAT2007-64682/ES/ADSORCION Y CATALISIS EN SOLIDOS POROSOS METAL-ORGANICOS POR METODOS QUIMICO-COMPUTACIONALES/
Agradecimientos:
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 ...[+]
Tipo: Artículo

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