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Adsorption of CO 2 , CH 4 , and N 2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations
Author(s) -
PérezPellitero Javier,
Amrouche Hedi,
Siperstein Flor R.,
Pirngruber Gerhard,
NietoDraghi Carlos,
Chaplais Gérald,
SimonMasseron Angélique,
BazerBachi Delphine,
Peralta David,
Bats Nicolas
Publication year - 2010
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200902144
Subject(s) - zeolitic imidazolate framework , adsorption , metal organic framework , imidazolate , transferability , force field (fiction) , zeolite , topology (electrical circuits) , molecular dynamics , materials science , chemistry , computational chemistry , inorganic chemistry , organic chemistry , computer science , logit , combinatorics , machine learning , artificial intelligence , catalysis , mathematics
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.