Get access

Adsorption of CO2, CH4, and N2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations

Authors

  • Javier Pérez-Pellitero Dr.,

    1. Department of Thermodynamic and Molecular Simulation, IFP 1 et 4, Avenue de Bois-Préau, 2852 Rueil-Malmaison Cedex (France), Fax: (+33) 1-47527058
    Search for more papers by this author
  • Hedi Amrouche,

    1. Department of Thermodynamic and Molecular Simulation, IFP 1 et 4, Avenue de Bois-Préau, 2852 Rueil-Malmaison Cedex (France), Fax: (+33) 1-47527058
    2. School of Chemical Engineering and Analytical Science, The University of Manchester, PO Box 88, Sackville Street, Manchester M60 1QD (UK)
    Search for more papers by this author
  • Flor R. Siperstein Dr.,

    1. School of Chemical Engineering and Analytical Science, The University of Manchester, PO Box 88, Sackville Street, Manchester M60 1QD (UK)
    Search for more papers by this author
  • Gerhard Pirngruber Dr.,

    1. Department of Catalysis and Separation, IFP BP3, 69360 Solaize Cedex (France)
    Search for more papers by this author
  • Carlos Nieto-Draghi Dr.,

    1. Department of Thermodynamic and Molecular Simulation, IFP 1 et 4, Avenue de Bois-Préau, 2852 Rueil-Malmaison Cedex (France), Fax: (+33) 1-47527058
    Search for more papers by this author
  • Gérald Chaplais Dr.,

    1. Equipe Matériaux à Porosité Contrôlée (MPC), Institut de Science des Matériaux de Mulhouse (IS2M), LRC CNRS 7228, Université de Haute Alsace (UHA), ENSCMu, 3 rue Alfred Werner, 68093 Mulhouse Cedex (France)
    Search for more papers by this author
  • Angélique Simon-Masseron Dr.,

    1. Equipe Matériaux à Porosité Contrôlée (MPC), Institut de Science des Matériaux de Mulhouse (IS2M), LRC CNRS 7228, Université de Haute Alsace (UHA), ENSCMu, 3 rue Alfred Werner, 68093 Mulhouse Cedex (France)
    Search for more papers by this author
  • Delphine Bazer-Bachi Dr.,

    1. Department of Catalysis and Separation, IFP BP3, 69360 Solaize Cedex (France)
    Search for more papers by this author
  • David Peralta,

    1. Department of Catalysis and Separation, IFP BP3, 69360 Solaize Cedex (France)
    2. Equipe Matériaux à Porosité Contrôlée (MPC), Institut de Science des Matériaux de Mulhouse (IS2M), LRC CNRS 7228, Université de Haute Alsace (UHA), ENSCMu, 3 rue Alfred Werner, 68093 Mulhouse Cedex (France)
    Search for more papers by this author
  • Nicolas Bats Dr.

    1. Department of Catalysis and Separation, IFP BP3, 69360 Solaize Cedex (France)
    Search for more papers by this author

Abstract

Experimental measurements and molecular simulations were conducted for two zeolitic imidazolate frameworks, ZIF-8 and ZIF-76. The transferability of the force field was tested by comparing molecular simulation results of gas adsorption with experimental data available in the literature for other ZIF materials (ZIF-69). Owing to the good agreement observed between simulation and experimental data, the simulation results can be used to identify preferential adsorption sites, which are located close to the organic linkers. Topological mapping of the potential-energy surfaces makes it possible to relate the preferential adsorption sites, Henry constant, and isosteric heats of adsorption at zero coverage to the nature of the host–guest interactions and the chemical nature of the organic linker. The role played by the topology of the solid and the organic linkers, instead of the metal sites, upon gas adsorption on zeolite-like metal–organic frameworks is discussed.

Get access to the full text of this article

Ancillary