Hydrogen adsorption on graphane: An estimate using ab-initio interaction. (13th April 2017)

• Record Type: Journal Article
• Authors: Dicko, M.; Seydou, M.; Darkrim Lamari, F.; Langlois, P.; Maurel, F.; Levesque, D.
• Is Part Of: International journal of hydrogen energy. Volume 42:Number 15(2017)
• Page Start: 10057
• Page End: 10063
• Publication Date: 2017-04-13
• Subjects: Adsorption -- Porous materials -- Hydrogen storage -- Simulation; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2016.12.107
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: The interaction between hydrogen molecule and graphane, material synthesized when a graphene plane is fully functionalized by hydrogen atoms, is assessable by quantum mechanical ab-initio calculations. Therefore for hydrogen, it is possible to estimate the adsorption properties of a porous material similar to activated carbons, the adsorbent surface of which is made of graphane planes instead of graphene or basal graphitic planes. The calculation realized by Monte-Carlo simulations in the grand canonical ensemble shows that the hydrogen adsorption of graphane stays qualitatively similar to that of graphene. Highlights: Adsorption properties of functionalized graphene: the graphane. Accurate ab-initio estimate of interaction between hydrogen molecule and graphane. Determination up to high pressures of adsorption capacity for hydrogen of graphane.