Hydrogen adsorption on graphane: An estimate using ab-initio interaction - Archive ouverte HAL
Journal Articles International Journal of Hydrogen Energy Year : 2017

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

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.
No file

Dates and versions

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

Identifiers

Cite

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⟩
64 View
0 Download

Altmetric

Share

More