Lithium incorporation at the MoS2/graphene interface: an ab initio investigation

TL;DR

This study uses ab initio calculations to analyze lithium atom incorporation at the MoS2/graphene interface, revealing enhanced storage capacity without compromising lithium mobility, which benefits Li battery development.

Contribution

It provides new insights into lithium intercalation stability, binding energies, and diffusion barriers at the MoS2/graphene interface through first-principles calculations.

Findings

Intercalated Li atoms are more stable than surface-adsorbed Li.

Li intercalation increases binding energies at the interface.

Li diffusion barriers are similar to those on MoS2 surface.

Abstract

Based on ab initio calculations, we examine the incorporation of Li atoms in the MoS2/graphene interface. We find that the intercalated Li atoms are energetically more stable than Li atoms adsorbed on the MoS2 surface. The intercalated atoms interact with both graphene sheet and MoS2 layer, increasing the Li binding energies. However, the equilibrium geometries are ruled by the MoS2 layer, where the intercalated Li atoms lie on the top (Li_T) and hollow (Li_H) sites of the MoS2 layer. We calculate the Li diffusion barriers, along the Li_T -> Li_H diffusion path, where we find similar energy barriers compared with that obtained for Li adatoms on the MoS2 surface. Our results allow us to infer that the Li storage capacity increases at MoS2/G interfaces, in comparison with Li adatoms on the MoS2 surface, however, with no reduction on the mobility of the intercalated Li atoms. Those properties are interesting/useful to the development of Li batteries based on MoS2.