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Connecting defects and amorphization in UiO-66 and MIL-140 metal–organic frameworks: a combined experimental and computational stud

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 13C NMR spectra, that amorphization and defects in the materials are linked.
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Thomas D. Bennett, Tanya K. Todorova, Emma F. Baxter, David G. Reid, Christel Gervais, et al.. Connecting defects and amorphization in UiO-66 and MIL-140 metal–organic frameworks: a combined experimental and computational stud. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (3), pp.2192-2201. ⟨10.1039/c5cp06798g⟩. ⟨hal-01270679⟩

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