Gas Adsorption in Zeolite and Thin Zeolite Layers: Molecular Simulation, Experiment, and Adsorption Potential Theory - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Langmuir Année : 2022

Gas Adsorption in Zeolite and Thin Zeolite Layers: Molecular Simulation, Experiment, and Adsorption Potential Theory

Résumé

Molecular simulations and experiments are used to investigate methane adsorption in bulk and thin layers of MFI zeolite (silicalite-1). After comparing the theoretical adsorption data obtained using Grand Canonical Monte Carlo simulations for bulk silicalite-1 zeolite (MFI) at various temperatures against experiments, zeolite layers with different crystalline orientations and levels of surface flexibility are considered. The data obtained for such prototypical systems allow us to rationalize both the qualitative and quantitative impact of external surface in nanoporous solids. In particular, due to strong confinement in the zeolite pores, methane is found to adsorb at low pressures in the core of the zeolite while external surface adsorption occurs at pressures where the zeolite internal porosity is saturated. Using Polanyi's adsorption potential theory, which is derived here from Hill's general scheme for adsorption, we provide a simple thermodynamic formalism to predict consistently adsorption both in the internal porosity and at the external surface of nanoporous solids. While this seminal theory has been already applied to data for gases in nanoporous solids, its extension to describe both surface and volume adsorption is important to provide a general rational framework for fluid adsorption in finely divided materials. We also discuss the applicability of this formalism for gas adsorption data under supercritical conditions.
Fichier principal
Vignette du fichier
Kellouai_Langmuir_2022.pdf (1.5 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03714625 , version 1 (05-07-2022)

Identifiants

Citer

Wanda Kellouai, Patrick Judeinstein, Marie Plazanet, Simon Baudoin, Martin Drobek, et al.. Gas Adsorption in Zeolite and Thin Zeolite Layers: Molecular Simulation, Experiment, and Adsorption Potential Theory. Langmuir, 2022, 38 (18), pp.5428-5438. ⟨10.1021/acs.langmuir.1c03420⟩. ⟨hal-03714625⟩
57 Consultations
193 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More