skip to main content

DOE PAGESDOE PAGES

Title: Adsorbate-induced lattice deformation in IRMOF-74 series

Here, 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.
Authors:
ORCiD logo [1] ;  [1] ; ORCiD logo [1] ;  [1] ; ORCiD logo [2] ;  [3] ;  [4]
  1. Univ. of California, Berkeley, CA (United States)
  2. Ecole Polytechnique Federale de Lausanne (EPFL)(Switzlerland)
  3. Northwestern Univ., Evanston, IL (United States)
  4. Univ. of California, Berkeley, CA (United States); Ecole Polytechnique Federale de Lausanne (EPFL)(Switzlerland)
Publication Date:
Grant/Contract Number:
SC0001015
Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 8; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Research Org:
Univ. of California, Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; atomistic models; metal-organic frameworks; porous materials
OSTI Identifier:
1345994