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