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Adsorbate-induced lattice deformation in IRMOF-74 series

Author

Listed:
  • 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
    Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL))

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.

Suggested Citation

  • Sudi Jawahery & Cory M. Simon & Efrem Braun & Matthew Witman & Davide Tiana & Bess Vlaisavljevich & Berend Smit, 2017. "Adsorbate-induced lattice deformation in IRMOF-74 series," Nature Communications, Nature, vol. 8(1), pages 1-9, April.
    • Handle: RePEc:nat:natcom:v:8:y:2017:i:1:d:10.1038_ncomms13945
    DOI: 10.1038/ncomms13945
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