Al Doped Graphene as A Promising Anode for Sodium Ion Batteries: A Computational Study

Abstract

Due to abundance, inexpensive, non-toxicity and the similar chemical property as lithium, sodium ion batteries are the best alternative to lithium-ion batteries. Many research were done to improve the energy density and specific capacity of anode for Sodium Ion Batteries (SIBs) by both experimental and computational methods. In this work, Density functional theory (DFT) were used to study the effect of Al dopant on monolayer graphene for application of SIBs anode. Formation energy, adsorption energy, cohesive energy, average voltage as well as open circuit voltage (OCV) of the anode were calculated. The cohesive energy and adsorption energy of the proposed anode were negative, indicates that the proposed 2D Al doped graphene is best candidate as anode for SIBs. Other properties such as electronic structure, Density of State (DOS) and band structure were calculated by using quantum EXPRESSO package. Converged energy cutoff, lattice parameter and K-points grids were optimized. Charge dynamics of the structure were also calculated. Finally, the diffusion barrier of Na on the surface of Al doped graphene is calculated by using NEB method. All the calculation shows that Al doped graphene is a good candidate for SIBs.