Adsorbate-induced lattice deformation in IRMOF-74 series

S. Jawahery, C. M. Simon, E. Braun, M. Witman, D. Tiana, B. Vlaisavljevich, and B. Smit, Adsorbate-induced lattice deformation in IRMOF-74 series Nat Commun 8, 13945 (2017) http://dx.doi.org/10.1038/ncomms13945

ncomms13945-f7

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.

© Berend Smit 2019