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Energies 2016, 9(10), 836;

Flexible Yttrium Coordination Geometry Inhibits “Bare-Metal” Guest Interactions in the Metal-Organic Framework Y(btc)

Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation, Lucas Heights, New South Wales 2234, Australia
School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia
These authors contributed equally to this work.
Authors to whom correspondence should be addressed.
Academic Editor: Hai-Wen Li
Received: 31 August 2016 / Revised: 28 September 2016 / Accepted: 11 October 2016 / Published: 18 October 2016
(This article belongs to the Special Issue Selected Papers from 2nd Energy Future Conference)
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Y(btc) (btc = 1,3,5-benzenetricarboxylate) is a metal-organic framework that exhibits significant adsorption of industrially-relevant gases such as H2, CH4, and O2. Previous studies have noted a surprising lack of close interactions between the adsorbed guest molecules and Y, despite the apparent availability of a “bare-metal” binding site. We have extended our previous work in a detailed investigation of the adsorption behaviours of CO2, CD4, and O2 in Y(btc) over a range of concentrations using in situ neutron powder diffraction methods. The O–Y–O bond angles enclosing the bare-metal site are found to change considerably depending on the type and quantity of guest molecules present. Multiple binding sites are found for each guest species, and the largest changes in O–Y–O angles are accompanied by changes in the filling sequences of the binding sites, pointing to an important interplay between guest-induced framework distortions and binding site accessibility. These results suggest the potential for coordinatively flexible rare-earth metal centres to promote guest-selective binding in metal-organic frameworks. View Full-Text
Keywords: adsorption; metal-organic framework; neutron powder diffraction adsorption; metal-organic framework; neutron powder diffraction

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Auckett, J.E.; Ogilvie, S.H.; Duyker, S.G.; Southon, P.D.; Kepert, C.J.; Peterson, V.K. Flexible Yttrium Coordination Geometry Inhibits “Bare-Metal” Guest Interactions in the Metal-Organic Framework Y(btc). Energies 2016, 9, 836.

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