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Connecting Defects and Amorphization in UiO-66 and MIL-140 Metal-organic Frameworks: A Combined Experimental and Computational Study

DOI: 10.1039/c5cp06798g DOI Help

Authors: Thomas Bennett (Department of Materials Science and Metallurgy, University of Cambridge) , Tanya Todorova (CNRS) , Emma Baxter (University of Cambridge) , David G Reid (University of Cambridge) , Christel Gervais (CNRS) , Bart Bueken (KULeuven) , Ben Van De Voorde (KU Leuven) , Dirk E. De Vos (KU Leuven) , David Keen (Rutherford Appleton Laboratory) , Caroline Mellot-draznieks (CNRS)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physical Chemistry Chemical Physics , VOL 18 , PAGES 2192 - 2201

State: Published (Approved)
Published: December 2015
Diamond Proposal Number(s): 9691

Abstract: The mechanism and products of the structural collapse of the metal-organic frameworks (MOFs) UiO-66, MIL-140B and MIL-140C upon ball-milling are investigated through solid state 13C NMR and pair distribution function (PDF) studies, finding amorphization to proceed by the breaking of a fraction of metal-ligand bonding in each case. The amorphous products contain inorganic-organic bonding motifs reminiscent of the crystalline phases. Whilst the inorganic Zr6O4 (OH)4 clusters of UiO-66 remain intact upon structural collapse, the ZrO backbone of the MIL-140 frameworks undergoes substantial distortion. Density functional theory calculations have been performed to investigate defective models of MIL-140B and show, through comparison of calculated and experimental C NMR spectra, that amorphization and defects in the materials are linked.

Subject Areas: Chemistry

Instruments: I15-Extreme Conditions