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Title: Adsorption of CO2 and CD4 in UiO-66: a combination of neutron diffraction and modelling
Authors: Chevreau, H
Laing, W
Kearley, GJ
Duyker, SG
D’Alessandro, DM
Peterson, VK
Keywords: OPAL Reactor
Issue Date: 6-Feb-2015
Publisher: Australian Institute of Physics
Citation: Chevreau, 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:
Abstract: Over 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.
ISBN: 978-0-646-96433-1
Appears in Collections:Conference Publications

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