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

作者：Dicko M; Seydou M; Lamari F Darkrim; Langlois P; Maurel F; Levesque D^*

来源：International Journal of Hydrogen Energy, 2017, 42(15): 10057-10063.

DOI：10.1016/j.ijhydene.2016.12.107

• Adsorption
• Porous materials
• Hydrogen storage
• Simulation

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.

• 出版日期2017-4-13