# Ultrafast lithium diffusion in bilayer buckled graphene: A comparative study of Li and Na

## TL;DR

This study reveals that curvature in bilayer buckled graphene significantly accelerates lithium diffusion, with anisotropic effects influenced by buckling direction and stacking, offering insights for advanced battery anode design.

## Contribution

It provides a comparative analysis of Li and Na diffusion in buckled graphene, highlighting the impact of curvature and vibrational asymmetry on diffusion rates.

## Key findings

- Enhanced lithium diffusion parallel to folding axis
- Diffusion anisotropy depends on buckling direction and stacking
- Li diffusion is faster than Na in buckled graphene

## Abstract

The effect of the curvature of bilayer graphene on the interlayer diffusion of Li atoms is investigated using molecular dynamics simulations. A spectacular enhancement of the diffusion constant parallel to the folding axis is found. The ratio of the parallel to the perpendicular diffusion depends on the buckling direction and stacking type, and it increases with the degree of buckling. The strongest anisotropy is observed in the case of fixed zig-zag edges. A comparison with the interlayer diffusion of Na suggests that the strong asymmetry in the vibrational states of buckled graphene and also the smaller mass of Li are likely to contribute to the observed diffusion enhancement. This work opens a new pathway to develop highly-efficient anodes for rechargeable alkaline batteries.