Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study

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dc.contributor.authorBrown, CMen_AU
dc.contributor.authorLiu, Yen_AU
dc.contributor.authorYildirim, Ten_AU
dc.contributor.authorPeterson, VKen_AU
dc.contributor.authorKepert, CJen_AU
dc.date.accessioned2009-06-16T03:41:45Zen_AU
dc.date.accessioned2010-04-30T05:03:56Zen_AU
dc.date.available2009-06-16T03:41:45Zen_AU
dc.date.available2010-04-30T05:03:56Zen_AU
dc.date.issued2009-05-20en_AU
dc.date.statistics2009-05-20en_AU
dc.description.abstractHydrogen adsorption in high surface area nanoporous coordination polymers has attracted a great deal of interest in recent years due to the potential applications in energy storage. Here we present combined inelastic neutron scattering measurements and detailed first-principles calculations aimed at unraveling the nature of hydrogen adsorption in HKUST-1 (Cu-3(1,3,5-benzenetricarboxylate)(2)), a metal-organic framework (MOF) with unsaturated metal centers. We reveal that, in this system, the major contribution to the overall binding comes from the classical Coulomb interaction which is not screened due to the open metal site; this explains the relatively high binding energies and short H-2-metal distances observed in MOFs with exposed metal sites as compared to traditional ones. Despite the short distances, there is no indication of an elongation of the H-H bond for the bound H-2 molecule at the metal site. We find that both the phonon and rotational energy levels of the hydrogen molecule are closely similar, making the interpretation of the inelastic neutron scattering data difficult. Finally, we show that the orientation of H-2 has a surprisingly large effect on the binding potential, reducing the classical binding energy by almost 30%. The implication of these results for the development of MOF materials for better hydrogen storage is discussed. © 2009, Institute of Physicsen_AU
dc.identifier.articlenumber204025en_AU
dc.identifier.citationBrown, C. M., Liu, Y., Yildirim, T., Peterson, V. K., & Kepert, C. J. (2009). Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study. Nanotechnology, 20(20), 11. doi:10.1088/0957-4484/20/20/204025en_AU
dc.identifier.govdoc1258en_AU
dc.identifier.issn0957-4484en_AU
dc.identifier.issue20en_AU
dc.identifier.journaltitleNanotechnologyen_AU
dc.identifier.urihttp://dx.doi.org/10.1088/0957-4484/20/20/204025en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/1371en_AU
dc.identifier.volume20en_AU
dc.language.isoenen_AU
dc.publisherInstitute of Physicsen_AU
dc.subjectHydrogenen_AU
dc.subjectAdsorptionen_AU
dc.subjectInelastic scatteringen_AU
dc.subjectPolymersen_AU
dc.subjectStorageen_AU
dc.subjectBinding energyen_AU
dc.titleHydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles studyen_AU
dc.typeJournal Articleen_AU
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