Lithium adsorption on Ge-doped divacancy defected graphene as anode material of Li-ion battery: A DFT study

The adsorption of Lithium on the undoped and Germanium-doped divacancy-defect graphene was studied by density functional theory in order to explore the possibility of using this material for anode of high-energy batteries. Different positions were investigated in the structures for lithium adsorption. Calculating adsorption energies shows that Gedoped system is more likely to adsorb lithium than Ge-free system and this tendency is more in the bridge sites. The bandgap energy in both systems is approximately equal. According to these results, Ge-doped divacancy graphene material can use as an anode material with ability of high lithium acceptance and high-rate charge/discharge

کلیدواژه ها:

Anode ، Battery ، DFT ، Li-ion ، Graphene ، Germanium