Experimental and theoretical approaches to understanding selective gas adsorption in metal-organic frameworks

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dc.contributor.authorAuckett, JEen_AU
dc.contributor.authorDuyker, SGen_AU
dc.contributor.authorPeterson, VKen_AU
dc.date.accessioned2021-10-22T04:44:56Zen_AU
dc.date.available2021-10-22T04:44:56Zen_AU
dc.date.issued2016-11-29en_AU
dc.date.statistics2021-10-11en_AU
dc.description.abstractPorous solids such as metal-organic frameworks (MOFs) are considered promising candidates for many industrial gas-separation applications, especially due to their structural and chemical versatility with respect to traditional solid sorbents such as zeolites [1]. Rational tuning of such materials for improved performance requires that the interactions between the host framework and guest molecules be well-understood at the atomic level. Our research targets this detailed understanding of framework-guest systems using in situ and operando neutron scattering experiments, in which structure and dynamics are probed as a function of guest loading and temperature, along with comprehensive atomistic density functional theory-based (DFT) calculations from which various physical and dynamical properties can be extracted. We are currently investigating several MOFs which display interesting sorption behaviours, such as shape-dependent binding, “reverse sieving” (i.e. selectively absorbing larger gas molecules while rejecting smaller ones) [2], and guest-responsive negative thermal expansion (NTE). This talk describes the suite of conventional and unconventional tools we have used to explore the structural and dynamic properties of these frameworks, yielding highly detailed information about their behaviour. Many of these methods can also be applied to a wide variety of systems involving host guest interactions.en_AU
dc.identifier.citationAuckett, J. E., Duyker, S. G., & Peterson, V. K. (2016). Experimental and theoretical approaches to understanding selective gas adsorption in metal-organic frameworks. Paper presented at 13th AINSE-ANBUG Neutron Scattering Symposium, Sydney, NSW, Australia, 29-30 November 2016.en_AU
dc.identifier.conferenceenddate30 November 2016en_AU
dc.identifier.conferencename13th AINSE-ANBUG Neutron Scattering Symposiumen_AU
dc.identifier.conferenceplaceSydney, NSW, Australiaen_AU
dc.identifier.conferencestartdate29 November 2016en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12059en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Nuclear Science and Engineeringen_AU
dc.subjectSolidsen_AU
dc.subjectPorosityen_AU
dc.subjectZeolitesen_AU
dc.subjectDensity functional methoden_AU
dc.subjectThermal expansionen_AU
dc.subjectGasesen_AU
dc.subjectAdsorptionen_AU
dc.subjectSorptionen_AU
dc.titleExperimental and theoretical approaches to understanding selective gas adsorption in metal-organic frameworksen_AU
dc.typeConference Abstracten_AU
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