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

Josie E. Auckett, Stephen H. Ogilvie, Samuel G. Duyker, Peter D. Southon, Cameron J. Kepert and Vanessa K. Peterson
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Josie E. Auckett: Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation, Lucas Heights, New South Wales 2234, Australia
Stephen H. Ogilvie: School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia
Samuel G. Duyker: Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation, Lucas Heights, New South Wales 2234, Australia
Peter D. Southon: School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia
Cameron J. Kepert: School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia
Vanessa K. Peterson: Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation, Lucas Heights, New South Wales 2234, Australia

Energies, 2016, vol. 9, issue 10, 1-11

Abstract: Y(btc) (btc = 1,3,5-benzenetricarboxylate) is a metal-organic framework that exhibits significant adsorption of industrially-relevant gases such as H 2 , CH 4 , and O 2 . 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 CO 2 , CD 4 , and O 2 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.

Keywords: adsorption; metal-organic framework; neutron powder diffraction (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2016
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