Density Functional Theory Study of Li Storage and Pathways at Graphene Edges
Vol. 59, No. 4, pp. 209-214,
Aug. 2022
10.12772/TSE.2022.59.209
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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.
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