Ab initio calculations of Li, Na, Al and Mg adsorption on graphene anode of metal-ion batteries

Lithium, sodium, magnesium and aluminium metals were introduced onto hollow position of defect-free graphene to examine the adsorption of metals on graphene as an anodic material in metal-ion batteries using first principles calculations. All calculations were performed using density functional theory (DFT). Geometry optimizations, frequency calculations and single point energies were carried out with the M06-2X density functional. At hollow position, graphene tends to storage lithium and aluminum metals more than two other metals. The adsorption of metal on graphene reduces band gap of compound relative to pure graphene.

Keywords:

Adsorption , Battery , DFT , Graphene