First-Principles Investigation on the hydrogen storage capacity of Al-attached graphene

Quantum mechanical modeling is the most accurate computational method used in calculating the energies and predicting the equilibrium structures of solid state and molecular systems. We employed density functional theory (DFT) methods to determine the energies of the systems. Our work is centered on altering the electronicstructure of graphene using an adatom. Hydrogen is the most obvious choice of dopant, and hydrogenated graphene, which is more commonly referred to as graphane, has beenstudied very extensively. Hydrogen storage capacity of Al-attached graphene was investigated based on density functional computations within generalized gradient approximation (GGA). The computational unit cell consists of a 6×6 graphene supercell.The distance between the H2 Molecule and the Al atom is 3 Å. In this study, up to the eight H2 molecules adsorbed onto the Al adatom. But one of hydrogen molecule escapes from the surface.

کلیدواژه ها:

DFT ، Hydrogen storages ، Adsorption ، Graphene