In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis.
Journal article

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis.

  • Witman M Department of Chemical and Biomolecular Engineering , University of California , Berkeley 94720 , USA.
  • Ling S Department of Chemistry , University College London , 20 Gordon Street , London WC1H 0AJ , UK.
  • Anderson S Laboratory of Molecular Simulation , Institut des Sciences et Ingénierie Chimiques , Ecole Polytechnique Fédérale de Lausanne (EPFL) , Rue de l'Industrie 17 , CH-1951 Sion , Valais , Switzerland.
  • Tong L Department of Physics , King's College London , The Strand , London , WC2R 2LS , UK.
  • Stylianou KC Laboratory of Molecular Simulation , Institut des Sciences et Ingénierie Chimiques , Ecole Polytechnique Fédérale de Lausanne (EPFL) , Rue de l'Industrie 17 , CH-1951 Sion , Valais , Switzerland.
  • Slater B Department of Chemistry , University College London , 20 Gordon Street , London WC1H 0AJ , UK.
  • Smit B Department of Chemical and Biomolecular Engineering , University of California , Berkeley 94720 , USA.
  • Haranczyk M Computational Research Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , USA . Email: mharanczyk@lbl.gov.
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  • 2018-07-24
Published in:
  • Chemical science. - 2016
English In this work we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type analogs. Furthermore, we perform a broad search for new linkers that satisfy the topological requirements of MOF-74 and consider the largest database of known chemical space for organic compounds, the PubChem database. Our in silico crystal assembly, when combined with dispersion-corrected density functional theory (DFT) calculations, is demonstrated to generate a hypothetical library of open-metal site containing MOF-74 analogs in the 1-D rod topology from which we can simulate the adsorption behavior of CO2. We finally conclude that these hypothetical structures have synthesizable potential through computational identification and experimental validation of a novel MOF-74 analog, Mg2(olsalazine).
Language
  • English
Open access status
gold
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Persistent URL
https://sonar.ch/global/documents/105626
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