title: Nanoporous chalcogenides for adsorption and gas separation.
abstract: The adsorption and gas separation properties of amorphous porous chalcogenides such as GeS2 are investigated using statistical mechanics molecular simulation. Using a realistic molecular model of such amorphous adsorbents, we show that they can be used efficiently to separate different gases relevant to environmental and energy applications (H2, CO2, CH4, N2). In addition to shedding light on the microscopic adsorption mechanisms, we show that coadsorption in this novel class of porous materials can be described using the ideal adsorbed solution theory (IAST). Such a simple thermodynamic model, which allows avoiding complex coadsorption measurements, describes the adsorption of mixture from pure component adsorption isotherms. Our results, which are found to be in good agreement with available experimental data, paves the way for the design of gas separation membranes using the large family of porous chalcogenides.
authors.affiliation: Multiscale Materials Science for Energy and Environment, CNRS-MIT UMI 3466 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA.
authors.forename: Guido
authors.initials: G
authors.lastname: Ori
authors.forename: Carlo
authors.initials: C
authors.lastname: Massobrio
authors.forename: Annie
authors.initials: A
authors.lastname: Pradel
authors.forename: Michel
authors.initials: M
authors.lastname: Ribes
authors.forename: Benoit
authors.initials: B
authors.lastname: Coasne