Graphene/Li-Ion battery

TL;DR

This study uses density functional theory to analyze lithium ion storage in graphene clusters, identifying optimal structures for improved Li-ion battery performance.

Contribution

It introduces a new understanding of Li-ion adsorption in graphene clusters and proposes the most suitable graphene anode structure based on computational results.

Findings

Smaller clusters between larger ones enhance battery performance

Li adsorption induces spin polarization in graphene

Proposed an optimal graphene anode structure

Abstract

Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum were calculated for each cluster. Li-ion adsorbed graphene, doped by one Li atom is spin polarized, so there would be different gaps for different spin polarization in electrons. Calculation results demonstrated that a smaller cluster between each two larger clusters is preferable, because it could improve graphene Li-ion batteries; consequently, the most proper graphene anode structure has been proposed.