Adsorption of CO2 and CD4 in UiO-66: a combination of neutron diffraction and modelling
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Date
2015-02-06
Journal Title
Journal ISSN
Volume Title
Publisher
Australian Institute of Physics
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.
Description
Keywords
OPAL Reactor, Australia, ANSTO, Metals, Zirconium, Diffraction, Atoms, Molecules
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: https://physics.org.au/wp-content/uploads/cmm/2015/Wagga2015_10_Handbook.pdf