Adsorbate-induced lattice deformation in IRMOF-74 series

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Jawahery, Sudi
Simon, Cory M.
Braun, Efrem
Witman, Matthew
Tiana, Davide
Vlaisavljevich, Bess
Smit, Berend
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Nature Publishing Group
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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.
Metal-organic frameworks , Augmented-wave method , Molecular-dynamics , Carbon-dioxide , Adsorption , MOF-74 , Design , Energy , Pores , Water
Jawahery, S., Simon, C. M., Braun, E., Witman, M., Tiana, D., Vlaisavljevich, B. and Smit, B. (2017) 'Adsorbate-induced lattice deformation in IRMOF-74 series', Nature Communications, 8, 13945 (9pp). doi: 10.1038/ncomms13945
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