Peer-Reviewed Journal Details
Mandatory Fields
Jawahery, S;Simon, CM;Braun, E;Witman, M;Tiana, D;Vlaisavljevich, B;Smit, B
2017
January
Nature Communications
Adsorbate-induced lattice deformation in IRMOF-74 series
Validated
Optional Fields
METAL-ORGANIC FRAMEWORKS AUGMENTED-WAVE METHOD MOLECULAR-DYNAMICS CARBON-DIOXIDE ADSORPTION MOF-74 DESIGN ENERGY PORES WATER
8
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.
LONDON
2041-1723
10.1038/ncomms13945
Grant Details