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

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      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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      Journal
      28 October 2015
      1510.08220
      10.1039/C5CP06798G

      http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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      24 pages, 7 figures, 2 tables
      cond-mat.mtrl-sci

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