Moussa Dicko 1 Mahamadou Seydou 2 Farida Lamari 1 Patrick Langlois 1 François Maurel 2 Dominique Levesque 3
Moussa Dicko, Mahamadou Seydou, Farida Lamari, Patrick Langlois, François Maurel, et al.. Hydrogen adsorption on graphane: An estimate using ab-initio interaction. International Journal of Hydrogen Energy, Elsevier, 2017, 42 (15), pp.10057-10063. ⟨10.1016/j.ijhydene.2016.12.107⟩. ⟨hal-03351446⟩
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.
- 1. LSPM – Laboratoire des Sciences des Procédés et des Matériaux
- 2. ITODYS (UMR_7086) – Interfaces, Traitements, Organisation et Dynamique des Systèmes
- 3. LPTMS – Laboratoire de Physique Théorique et Modèles Statistiques