Using neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbents

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dc.contributor.authorChevreau, Hen_AU
dc.contributor.authorDuyker, SGen_AU
dc.contributor.authorPeterson, VKen_AU
dc.date.accessioned2018-09-11T04:33:24Zen_AU
dc.date.available2018-09-11T04:33:24Zen_AU
dc.date.issued2015-01-01en_AU
dc.date.statistics2017-08-22en_AU
dc.description.abstractMetal-organic frameworks (MOFs) are promising solid sorbents, showing gas selectivity and uptake capacities relevant to many important applications, notably in the energy sector. To improve and tailor the sorption properties of these materials for such applications, it is necessary to gain an understanding of their working mechanisms at the atomic and molecular scale. Specifically, it is important to understand how features such as framework porosity, topology, chemical functionality and flexibility underpin sorbent behaviour and performance. Such information is obtained through interrogation of structure-function relationships, with neutron powder diffraction (NPD) being a particularly powerful characterization tool. The combination of NPD with first-principles density functional theory (DFT) calculations enables a deep understanding of the sorption mechanisms, and the resulting insights can direct the future development of MOF sorbents. In this paper, experimental approaches and investigations of two example MOFs are summarized, which demonstrate the type of information and the understanding into their functional mechanisms that can be gained. Such information is critical to the strategic design of new materials with targeted gas-sorption properties. Copyright © International Union of Crystallographyen_AU
dc.identifier.citationChevreau, H., Duyker, S. G., & Peterson, V. K. (2015). Using neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbents. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 71(6), 648-660. doi:10.1107/s2052520615022295en_AU
dc.identifier.govdoc8751en_AU
dc.identifier.issn2052-5206en_AU
dc.identifier.issue6en_AU
dc.identifier.journaltitleActa Crystallographica Section B: Structural Science, Crystal Engineering and Materialsen_AU
dc.identifier.pagination648-660en_AU
dc.identifier.urihttp://dx.doi.org/10.1107/s2052520615022295en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/8958en_AU
dc.identifier.volume71en_AU
dc.language.isoenen_AU
dc.publisherInternational Union of Crystallographyen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectPolymersen_AU
dc.subjectDensityen_AU
dc.subjectSorptionen_AU
dc.subjectPorosityen_AU
dc.subjectTopologyen_AU
dc.titleUsing neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbentsen_AU
dc.typeJournal Articleen_AU
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