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SUMMARY:Atomic-scale understanding of CO2 adsorption processes in metal-or
 ganic framework (MOF) materials using neutron scattering and ab initio cal
 culations
DTSTART:20160204T000000Z
DTEND:20160204T003000Z
DTSTAMP:20260909T030700Z
UID:indico-contribution-497@events.synchrotron.org.au
DESCRIPTION:Speakers: Samuel Duyker (School of Chemistry\, The University 
 of Sydney)\, Vanessa Peterson (ANSTO)\, Josie Auckett (ANSTO)\n\nThe depen
 dence of the industrialised world on fossil-fuel energy generation technol
 ogies and consequent increase in atmospheric CO2 concentrations has been b
 lamed for emerging adverse climate effects\, including an increase in glob
 al mean temperatures [1]. Until renewable\, carbon-free energy sources can
  be efficiently harnessed to meet the world’s energy needs\, interim mea
 sures are sought to suppress the atmospheric release of CO2 from tradition
 al coal and natural gas combustion processes. Microporous materials such a
 s zeolites and metal-organic frameworks (MOFs) are therefore being investi
 gated for the separation and capture of CO2 at various stages of the combu
 stion cycle. \n\nMOFs represent one of the most promising classes of mater
 ials for this application\, offering unrivalled tunability of structural a
 nd chemical characteristics via the substitution of metals and choice and 
 functionalisation of ligands [2]. In order for a MOF to be rationally tune
 d for improved performance\, the nature of the interactions between the ho
 st framework and guest molecules must be well-understood at the atomic lev
 el. Our research targets this detailed understanding of MOFs using neutron
  scattering and computational methods. \n\nWe are currently investigating 
 several MOFs which display unexpected sorption properties such as “rever
 se sieving” – that is\, selectively absorbing larger gas molecules whi
 le rejecting smaller ones – and unusual lattice expansion effects. Using
  in situ diffraction to locate the preferred binding sites of guest molecu
 les in the framework\, inelastic neutron scattering to probe system dynami
 cs\, and density functional theory-based molecular dynamics simulations to
  validate and interpret our experimental results\, we are able to gain det
 ailed information about the mechanisms of gas uptake and diffusion in thes
 e exciting new MOF materials.\n\n[1] S. Solomon\, G.K. Plattner et al.\, P
 roc. Natl. Acad. Sci. USA **106** (2009) 1704-1709.\n\n[2] G.J. Kearley & 
 V.K. Peterson (eds.)\, Neutron Applications in Materials\, Springer (2015)
 .\n\nhttps://events.synchrotron.org.au/event/19/contributions/497/
RELATED-TO:indico-event-19@events.synchrotron.org.au
URL:https://events.synchrotron.org.au/event/19/contributions/497/
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