MoS₂/Graphene Heterostructure Anode for Li-Ion Battery Application: A First-Principles Study

Abstract:

The development of next generation Li ion battery has attracted many attentions of researchers due to the rapidly increasing demands to portable energy storage devices. General Li metal/alloy anodes are confronted with challenges of dendritic crystal formation and slow charge/discharge rate. Recently, the prosperity of two-dimensional materials opens a new window for the design of battery anode. In the present study, MoS₂/graphene heterostructure is investigate for the anode application of Li ion battery using first-principles calculations. The Li binding energy, open-circuit voltage, and electronic band structures are acquired for various Li concentrations. We found the open-circuit voltage decreases from ~2.28 to ~0.4 V for concentration from 0 to 1. Density of states show the electrical conductivity of the intercalated heterostructures can be significantly enhanced. The charge density differences are used to explain the variations of voltage and density of states. Last, ~0.43 eV diffusion energy barrier of Li implies the possible fast charge/discharge rate. Our study indicate MoS₂/graphene heterostructure is promising material as Li ion battery anode.

• Periodical: Key Engineering Materials (Volume 896)
• Pages: 53-59
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.896.53
• Online since: August 2021
• Authors: Yi Yang Shen*
• Keywords: Binding Energy, First Principle, Heterostructure, Li-Ion Battery, MoS₂/Graphene

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