Atomic-scale understanding of CO2 adsorption processes in metal-organic framework (MOF) materials using neutron scattering and ab-initio calculations

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dc.contributor.authorAuckett, JEen_AU
dc.contributor.authorPeterson, VKen_AU
dc.contributor.authorDuyker, SGen_AU
dc.date.accessioned2021-11-01T04:23:53Zen_AU
dc.date.available2021-11-01T04:23:53Zen_AU
dc.date.issued2016-02-04en_AU
dc.date.statistics2021-09-22en_AU
dc.description.abstractThe dependence of the industrialised world on fossil-fuel energy generation technologies and consequent increase in atmospheric CO2 concentrations has been blamed for emerging adverse climate effects, including an increase in global mean temperatures. Until renewable, carbon-free energy sources can be efficiently harnessed to meet the world’s energy needs, interim measures are sought to suppress the atmospheric release of CO2 from traditional coal and natural gas combustion processes. Microporous materials such as zeolites and metal-organic frameworks (MOFs) are therefore being investigated for the separation and capture of CO2 at various stages of the combustion cycle. MOFs represent one of the most promising classes of materials for this application, offering unrivalled tunability of structural and chemical characteristics via the substitution of metals and choice and functionalisation of ligands. In order for a MOF to be rationally tuned for improved performance, the nature of the interactions between the host framework and guest molecules must be well-understood at the atomic level. Our research targets this detailed understanding of MOFs using neutron scattering and computational methods. We are currently investigating several MOFs which display unexpected sorption properties such as “reverse sieving” – that is, selectively absorbing larger gas molecules while rejecting smaller ones – and unusual lattice expansion effects. Using in situ diffraction to locate the preferred binding sites of guest molecules in the framework, inelastic neutron scattering to probe system dynamics, and density functional theory-based molecular dynamics simulations to validate and interpret our experimental results, we are able to gain detailed information about the mechanisms of gas uptake and diffusion in these exciting new MOF materials.en_AU
dc.identifier.citationAuckett, J., Peterson, V., & Duyker, S. (2016). Atomic-scale understanding of CO2 adsorption processes in metal-organic framework (MOF) materials using neutron scattering and ab-initio calculations. Paper presented to the 40th Annual Condensed Matter and Materials Meeting, Charles Sturt University, Wagga Wagga, NSW, 2nd February – 5th February, 2016, (pp. 45). Retrieved from: https://physics.org.au/wp-content/uploads/cmm/2016/Wagga_2016_Conference_Handbook.pdfen_AU
dc.identifier.conferenceenddate5 February 2016en_AU
dc.identifier.conferencename40th Annual Condensed Matter and Materials Meetingen_AU
dc.identifier.conferenceplaceWagga Wagga, NSWen_AU
dc.identifier.conferencestartdate2 February 2016en_AU
dc.identifier.isbn978-0-646-96433-1en_AU
dc.identifier.otherTN1en_AU
dc.identifier.pagination45en_AU
dc.identifier.urihttps://physics.org.au/wp-content/uploads/cmm/2016/Wagga_2016_Conference_Handbook.pdfen_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12192en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Physicsen_AU
dc.subjectAir pollution controlen_AU
dc.subjectCarbon oxidesen_AU
dc.subjectElementsen_AU
dc.subjectIon exchange materialsen_AU
dc.subjectMathematical modelsen_AU
dc.subjectMineralsen_AU
dc.subjectOxygen compoundsen_AU
dc.subjectScatteringen_AU
dc.subjectSeparation processesen_AU
dc.subjectSurface propertiesen_AU
dc.titleAtomic-scale understanding of CO2 adsorption processes in metal-organic framework (MOF) materials using neutron scattering and ab-initio calculationsen_AU
dc.typeConference Abstracten_AU
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