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Article Dans Une Revue International Journal of Hydrogen Energy Année : 2017

Hydrogen adsorption on graphane: An estimate using ab-initio interaction

Résumé

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.
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Dates et versions

hal-03351446 , version 1 (22-09-2021)

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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, 2017, 42 (15), pp.10057-10063. ⟨10.1016/j.ijhydene.2016.12.107⟩. ⟨hal-03351446⟩
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