Density Functional Theory Study of Li Storage and Pathways at Graphene Edges

Abstract

Graphene is widely used as an active material in various energy storage devices owing to its high mechanical strength, thermal transfer characteristics, electron transport property, electric conductivity, and large specific surface area. In this study, the storage and pathway of Li considering two types of graphene edge nanostructures were investigated via density functional theory (DFT) calculations. Because the graphene edge is typically divided into an armchair edge and a zigzag edge, the armchair and zigzag graphene edge models are constructed at the atomic level to investigate the effects of the graphene edge on the binding energy, diffusion pathway, and charge transfer from Li to the graphene plane using DFT.