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Covalent and Ionic Capacity of MOFs To Sorb Small Gas Molecules

  • Jordi Poater
    Jordi Poater
    Departament de Química Inorgànica i Orgànica & IQTCUB, Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Catalonia, Spain
    ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain
    More by Jordi Poater
  • , 
  • Martí Gimferrer
    Martí Gimferrer
    Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus Montilivi, 17003 Girona, Catalonia, Spain
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  • , and 
  • Albert Poater*
    Albert Poater
    Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus Montilivi, 17003 Girona, Catalonia, Spain
    *E-mail: [email protected]
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    Orcidhttp://orcid.org/0000-0002-8997-2599
Cite this: Inorg. Chem. 2018, 57, 12, 6981–6990
Publication Date (Web):May 25, 2018
https://doi.org/10.1021/acs.inorgchem.8b00670
Copyright © 2018 American Chemical Society
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    Abstract

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    In this work, the aim is to characterize how an Fe-based metal–organic framework (MOF) behaves when gases, like carbon dioxide, are inserted through their channels and to characterize the nature and strength of those interactions. Despite the computational nature of the project, it is based on the experimental results obtained in 2016 by Mı́nguez-Espallargas and co-workers (J. Am. Chem. Soc. 2013, 135, 15986−15989). Those MOFs were found to selectively allocate/adsorb CO2, having as a drawback that apparently each cavity allocates only one CO2 molecule. Despite truncating the MOF to its unitary cell, the whole cavity of the MOF can be described in detail by precise ab initio calculations. Another computational goal is to unravel why experimentally CO2 was preferred with respect to N2, and for the sake of consistency, a list of common gases will be further studied, such as H2, O2, H2O, CH4, C2H6, N2O, or NO.

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