Adsorbate-induced lattice deformation in IRMOF-74 series

Sudi Jawahery, Cory M. Simon, Efrem Braun, Matthew Witman, Davide Tiana, Bess Vlaisavljevich and Berend Smit ()
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Sudi Jawahery: University of California
Cory M. Simon: University of California
Efrem Braun: University of California
Matthew Witman: University of California
Davide Tiana: Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL)
Bess Vlaisavljevich: Northwestern University
Berend Smit: University of California

Nature Communications, 2017, vol. 8, issue 1, 1-9

Abstract: Abstract IRMOF-74 analogues are among the most widely studied metal-organic frameworks (MOFs) for adsorption applications because of their one-dimensional channels and high metal density. Most studies involving the IRMOF-74 series assume that the crystal lattice is rigid. This assumption guides the interpretation of experimental data, as changes in the crystal symmetry have so far been ignored as a possibility in the literature. Here, we report a deformation pattern, induced by the adsorption of argon, for IRMOF-74-V. This work has two main implications. First, we use molecular simulations to demonstrate that the IRMOF-74 series undergoes a deformation that is similar to the mechanism behind breathing MOFs, but is unique because the deformation pattern extends beyond a single unit cell of the original structure. Second, we provide an alternative interpretation of experimental small-angle X-ray scattering profiles of these systems, which changes how we view the fundamentals of adsorption in this MOF series.

Date: 2017
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DOI: 10.1038/ncomms13945

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