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

Abstract

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]
+ Show Author Affiliations
  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:
Research Org.:
Univ. of California, Berkeley, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1345994
Grant/Contract Number:  
SC0001015
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 8; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
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

Citation Formats

Jawahery, Sudi, Simon, Cory M., Braun, Efrem, Witman, Matthew, Tiana, Davide, Vlaisavljevich, Bess, and Smit, Berend. Adsorbate-induced lattice deformation in IRMOF-74 series. United States: N. p., 2017. Web. doi:10.1038/ncomms13945.
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Jawahery, Sudi, Simon, Cory M., Braun, Efrem, Witman, Matthew, Tiana, Davide, Vlaisavljevich, Bess, & Smit, Berend. Adsorbate-induced lattice deformation in IRMOF-74 series. United States. https://doi.org/10.1038/ncomms13945
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Jawahery, Sudi, Simon, Cory M., Braun, Efrem, Witman, Matthew, Tiana, Davide, Vlaisavljevich, Bess, and Smit, Berend. Mon . "Adsorbate-induced lattice deformation in IRMOF-74 series". United States. https://doi.org/10.1038/ncomms13945. https://www.osti.gov/servlets/purl/1345994.
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@article{osti_1345994,
title = {Adsorbate-induced lattice deformation in IRMOF-74 series},
author = {Jawahery, Sudi and Simon, Cory M. and Braun, Efrem and Witman, Matthew and Tiana, Davide and Vlaisavljevich, Bess and Smit, Berend},
abstractNote = {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.},
doi = {10.1038/ncomms13945},
journal = {Nature Communications},
number = ,
volume = 8,
place = {United States},
year = {Mon Jan 09 00:00:00 EST 2017},
month = {Mon Jan 09 00:00:00 EST 2017}
}
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https://doi.org/10.1038/ncomms13945
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Cited by: 27 works
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Methane storage in flexible metal–organic frameworks with intrinsic thermal management
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Extra adsorption and adsorbate superlattice formation in metal-organic frameworks
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Large breathing effects in three-dimensional porous hybrid matter: facts, analyses, rules and consequences
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  • Férey, Gérard; Serre, Christian
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Role of Solvent-Host Interactions That Lead to Very Large Swelling of Hybrid Frameworks
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Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic-Inorganic Frameworks
text, January 2019

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    The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials
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