Adsorption of CO2 and CD4 in UiO-66: a combination of neutron diffraction and modelling

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dc.contributor.authorChevreau, Hen_AU
dc.contributor.authorLaing, Wen_AU
dc.contributor.authorKearley, GJen_AU
dc.contributor.authorDuyker, SGen_AU
dc.contributor.authorD’Alessandro, DMen_AU
dc.contributor.authorPeterson, VKen_AU
dc.date.accessioned2021-08-12T07:16:00Zen_AU
dc.date.available2021-08-12T07:16:00Zen_AU
dc.date.issued2015-02-06en_AU
dc.date.statistics2021-08-12en_AU
dc.description.abstractOver the last twenty years, tremendous progress has been achieved in the field of Metal Organic Frameworks. Among these materials, the zirconium terephthalate UiO-66(Zr) [1] has attracted a growing attention because of its interesting thermal, chemical and water stability and has shown to be a promising material for the separation of CO2/CH4 gas mixtures. In order to get a better understanding of its sorption behavior towards CO2 and CH4, a Neutron Powder Diffraction (NPD) investigation of UiO-66 loaded with sequential doses of CO2 and CD4 has been carried out on the High Resolution Powder Diffractometer instrument “Echidna” at the OPAL reactor (ANSTO, Sydney). In total, three adsorption sites for CO2 and three adsorption sites for CD4 within the UiO- 66(Zr) have been located by neutron powder-diffraction then characterised by a combination of first-principles Density Functional Theory (DFT) calculations and Quantum Atoms In Molecules (QTAIM) theory. An example of the first CO2 adsorption site is given in figure 1.en_AU
dc.identifier.citationChevreau, H., Laing, W., Kearley, G. J., Duyker, S. G., D’Alessandro, D. M., & Peterson. V. K. (2015). Adsorption of CO2 and CD4 in UiO-66: a combination of neutron diffraction and modelling. Paper presented at the 39th Annual Condensed Matter and Materials Meeting, Charles Sturt University, Wagga Wagga, NSW, 3 February 2015 - 6 February 2015, (pp. 89). Retrieved from: https://physics.org.au/wp-content/uploads/cmm/2015/Wagga2015_10_Handbook.pdfen_AU
dc.identifier.conferenceenddate6 February 2015en_AU
dc.identifier.conferencename39th Annual Condensed Matter and Materials Meetingen_AU
dc.identifier.conferenceplaceWagga Wagga, NSWen_AU
dc.identifier.conferencestartdate3 February 2015en_AU
dc.identifier.isbn978-0-646-96433-1en_AU
dc.identifier.pagination89en_AU
dc.identifier.urihttps://physics.org.au/wp-content/uploads/cmm/2015/Wagga2015_10_Handbook.pdfen_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11342en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Physicsen_AU
dc.subjectOPAL Reactoren_AU
dc.subjectAustraliaen_AU
dc.subjectANSTOen_AU
dc.subjectMetalsen_AU
dc.subjectZirconiumen_AU
dc.subjectDiffractionen_AU
dc.subjectAtomsen_AU
dc.subjectMoleculesen_AU
dc.titleAdsorption of CO2 and CD4 in UiO-66: a combination of neutron diffraction and modellingen_AU
dc.typeConference Abstracten_AU
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