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Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids

Seyed Mohamad Moosavi1, Peter G. Boyd1, Lev Sarkisov2, Berend Smit1,3*

1 Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland

2 Institute for Materials and Processes, School of Engineering, The University of Edinburgh, EH9 3JL, UK

3 Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States

* Corresponding authors emails: berend.smit@epfl.ch
DOI10.24435/materialscloud:2018.0004/v1 [version v1]

Publication date: Apr 17, 2018

How to cite this record

Seyed Mohamad Moosavi, Peter G. Boyd, Lev Sarkisov, Berend Smit, Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids, Materials Cloud Archive 2018.0004/v1 (2018), doi: 10.24435/materialscloud:2018.0004/v1.

Description

Metal-organic frameworks (MOFs) have emerged as versatile materials for applications ranging from gas separation and storage, catalysis, and sensing. The attractive feature of MOFs is that by changing the ligand and/or metal, they can be chemically tuned to perform optimally for a given application. In most, if not all, of these applications one also needs a material that has a sufficient mechanical stability, but our understanding of how changes in the chemical structure influence mechanical stability is limited. In this work, we rationalize how the mechanical properties of MOFs are related to framework bonding topology and ligand structure. We illustrate that the functional groups on the organic ligands can either enhance the mechanical stability through formation of a secondary network of non-bonded interactions, or soften the material by destabilizing the bonded network of a MOF. In addition, we show that synergistic effect of the bonding network of the material and the secondary network is required to achieve optimal mechanical stability of a MOF. The developed molecular insights in this work can be used for systematic improvement of the mechanical stability of the materials by careful selection of the functional groups.

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File name Size Description
Mechanical_MOFs.tar.gz
MD5md5:514aa89153b391ed2b0d933be4fe2757
179.9 MiB All the crystal structures used in the study in the format of .cif. Primary and secondary networks for the discused structures. Input files for the minimisation of strucutres.

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Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

Nanoporous materials Mechanical properties Stability MARVEL

Version history:

2018.0004/v1 (version v1) [This version] Apr 17, 2018 DOI10.24435/materialscloud:2018.0004/v1