Adsorption of CO2, CH4, and N2 on zeolitic imidazolate frameworks: Experiments and simulations

Javier Pérez-Pellitero, Hedi Amrouche, Flor R. Siperstein, Gerhard Pirngruber, Carlos Nieto-Draghi, Gerald Chaplais, Angélique Simon-Masseron, Delphine Bazer-Bachi, David Peralta, Nicolas Bats

    Research output: Contribution to journalArticlepeer-review


    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 possi-ble 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. © 2010 Wiley-VCH Verlag GmbH & Co. KGaA.
    Original languageEnglish
    Pages (from-to)1560-1571
    Number of pages11
    JournalChemistry - A European Journal
    Issue number5
    Publication statusPublished - 1 Feb 2010


    • Adsorption
    • Host-guest systems
    • Metal-organic frameworks
    • Topochemistry
    • Zeolite analogues


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