Hydrogen adsorption strength and sites in the metal organic framework MOF5: comparing experiment and model calculations

dc.contributor.authorMulder, FMen_AU
dc.contributor.authorDingemans, TJen_AU
dc.contributor.authorSchimmel, HGen_AU
dc.contributor.authorRamirez-Cuesta, AJen_AU
dc.contributor.authorKearley, GJen_AU
dc.date.accessioned2009-06-22T01:57:12Zen_AU
dc.date.accessioned2010-04-30T05:04:12Zen_AU
dc.date.available2009-06-22T01:57:12Zen_AU
dc.date.available2010-04-30T05:04:12Zen_AU
dc.date.issued2008-07-03en_AU
dc.date.statistics2008-07-03en_AU
dc.description.abstractHydrogen adsorption in porous, high surface area, and stable metal organic frameworks (MCF's) appears a novel route towards hydrogen storage materials [N.L. Rosij Eckert, M. Eddaoudi, D.T. Voclakj Kim M., O'Keeffe, O.M. Yaghi, Science 300 (2003) 1127: J.L.C. Rowsell, A.R. Millward, K. Sung Park O.M. Yaghi J,,. Am. Chem. Soc. 126 (2004) 5666; G. Ferey, M. Latroche, C. Serre, F. Millange, T. Loiseau, A. Percheron-Guegan, Chem. Commun. (2003) 2976; T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle, M. Henry T., Bataille, G. Ferey, Chem. Eur. J. 10 (2004) 1373]. A prerequisite for such materials is sufficient adsorption interaction strength for hydrogen adsorbed on the adsorption sites of the material because this facilitates successful operation under moderate temperature and pressure conditions. Here we report detailed information on the geometry of the hydrogen adsorption sites, based on the analysis of inelastic neutron spectroscopy (INS). The adsorption energies for the metal organic framework MOF5 equal about 800 K for part of the different sites, which is significantly higher than for narroporous carbon materials (-550 K) [H.G. Schimmel, GJ. Kearley, M.G. Nijkamp, C.T. Visser, K.P. de Jong, F.M. Mulder, Chem. Eur. J. 9 (2003) 4764], and is in agreement with what is found in first principles calculations [T. Sagara, J. Klassen, E. Ganz, J. Chem. Phys. 121 (2004) 12543; F.M. Mulder, T.J. Dingernans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113]. Assignments orthe INS spectra is realized using comparison with independently published model calculations [F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113] and structural data IT. Yildirim, M.R. Hartman, Phys. Rev. Lett. 95 (2005) 215504]. © 2008, Elsevier Ltd.en_AU
dc.identifier.citationMulder, F. M., Dingemans, T. J., Schimmel, H. G., Ramirez-Cuesta, A. J., & Kearley, G. J. (2008). Hydrogen adsorption strength and sites in the metal organic framework MOF5: comparing experiment and model calculations. Chemical Physics, 351(1-3), 72-76. doi:10.1016/j.chemphys.2008.03.034en_AU
dc.identifier.govdoc1271en_AU
dc.identifier.issn0301-0104en_AU
dc.identifier.issue1-3en_AU
dc.identifier.journaltitleChemical Physicsen_AU
dc.identifier.pagination72-76en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.chemphys.2008.03.034en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/1455en_AU
dc.identifier.volume351en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectInelastic scatteringen_AU
dc.subjectHydrogenen_AU
dc.subjectAdsorptionen_AU
dc.subjectNeutron spectroscopyen_AU
dc.subjectStorageen_AU
dc.subjectBinding energyen_AU
dc.titleHydrogen adsorption strength and sites in the metal organic framework MOF5: comparing experiment and model calculationsen_AU
dc.typeJournal Articleen_AU
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