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Adsorbate-induced lattice deformation in IRMOF-74 series
Jawahery, Sudi; Simon, Cory M.; Braun, Efrem; Witman, Matthew; Tiana, Davide; Vlaisavljevich, Bess; Smit, Berend
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.
Keyword(s): Metal-organic frameworks; Augmented-wave method; Molecular-dynamics; Carbon-dioxide; Adsorption; MOF-74; Design; Energy; Pores; Water
Publication Date:
Type: Journal article
Peer-Reviewed: Yes
Language(s): English
Institution: University College Cork
Citation(s): 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
Publisher(s): Nature Publishing Group
File Format(s): application/pdf
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First Indexed: 2018-07-07 06:30:40 Last Updated: 2018-07-07 06:30:40