Adsorption of CO2, CH4, and N2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations |
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| Authors: | Javier Pérez‐Pellitero Dr Hedi Amrouche Flor?R Siperstein Dr Gerhard Pirngruber Dr Carlos Nieto‐Draghi Dr Gérald Chaplais Dr Angélique Simon‐Masseron Dr Delphine Bazer‐Bachi Dr David Peralta Nicolas Bats Dr |
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| Institution: | 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);3. Department of Catalysis and Separation, IFP BP3, 69360 Solaize Cedex (France);4. Equipe Matériaux à Porosité Contr?lée (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) |
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| 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. |
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| Keywords: | adsorption host– guest systems metal– organic frameworks topochemistry zeolite analogues |
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