Ab Initio Study of Hydrogen Adsorption in MOF-5.
Metal-organic frameworks (MOFs) are promising adsorbents for hydrogen storage. Density functional theory and second-order MølIer-Plesset perturbation theory (MP2) are used to calculate the interaction energies between H2 and individual structural elements of the MOF-5 framework. The strongest intera...
| Publicado en: | Journal of the American Chemical Society Vol. 131; no. 11; pp. 4143 - 4152 |
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| Autores principales: | , , |
| Formato: | Artículo |
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American Chemical Society
3/25/2009
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=37258149&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 37258149 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 3/25/2009 vid: 131 iid: 11 pid: 997 pub: American Chemical Society artinfo: ui: 37258149 10.1021/ja8099079 ppf: 4143 ppct: 9 formats: tig: atl: Ab Initio Study of Hydrogen Adsorption in MOF-5. aug: au: SiIlar, Kaido Hofmann, Alexander Sauer, Joachim affil: Institut für Cheinie, Humboldt-Uniuersitat zu Berlin, Berlin, Germany Cluster of Excellence, UNICAT, Berlin su: Density functionals Dispersion (Chemistry) Atmospheric temperature Adsorption (Chemistry) Hydrogen Energy transfer sug: subj: Density functionals Dispersion (Chemistry) Atmospheric temperature Adsorption (Chemistry) Hydrogen Energy transfer ab: Metal-organic frameworks (MOFs) are promising adsorbents for hydrogen storage. Density functional theory and second-order MølIer-Plesset perturbation theory (MP2) are used to calculate the interaction energies between H2 and individual structural elements of the MOF-5 framework. The strongest interaction, ΔH= -7.1 kJ/mol, is found for the α-site of the OZn(OPh) nodes. We show that dispersion interactions and zero-point vibrational energies must be taken into account. Comparison of calculations done under periodic boundary conditions for the complete structure with those done for finite models cut from the MOF-5 framework shows that the interactions with H originate mainly from the local environment around the adsorption site. When used within a Multi-Langmuir model, the MP2 results reproduce measured adsorption isotherms (the predicted amount is 6 wt % at 77 K and 40 bar) if we assume that the H molecules preserve their rotational degrees of freedom in the adsorbed state. This allows to discriminate between different isotherms measured for different MOF-5 samples and to reliably predict isotherms for new MOF structures. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2009 holdings: @attributes: islocal: N |
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