title: Adsorption of CO(2), CH(4), and N(2) on zeolitic imidazolate frameworks: experiments and simulations.
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.
authors.affiliation: Department of Thermodynamic and Molecular Simulation, IFP 1 et 4, Avenue de Bois-Préau, 2852 Rueil-Malmaison Cedex, France.
authors.forename: Javier
authors.initials: J
authors.lastname: Pérez-Pellitero
authors.forename: Hedi
authors.initials: H
authors.lastname: Amrouche
authors.forename: Flor R
authors.initials: FR
authors.lastname: Siperstein
authors.forename: Gerhard
authors.initials: G
authors.lastname: Pirngruber
authors.forename: Carlos
authors.initials: C
authors.lastname: Nieto-Draghi
authors.forename: Gérald
authors.initials: G
authors.lastname: Chaplais
authors.forename: Angélique
authors.initials: A
authors.lastname: Simon-Masseron
authors.forename: Delphine
authors.initials: D
authors.lastname: Bazer-Bachi
authors.forename: David
authors.initials: D
authors.lastname: Peralta
authors.forename: Nicolas
authors.initials: N
authors.lastname: Bats