[76] MoS₂@VS₂ Nanocomposite as a Superior Hybrid Anode Material

Using density functional theory, MoS₂@VS₂ nanocomposite is reported as a hybrid anode with upgraded electronic conductivity and Li/Na storage capacity. The chemically active monolayer VS₂ can be stabilized in energy and phonon vibrations by using the monolayer MoS₂ as a substrate. The stability of the chemically active monolayer VS₂ is attributed to the interfacial charge accumulation between the monolayer MoS₂ and VS₂. The maximum specific capacity of the nanocomposite has been enhanced to 584 mAh/g both for Li and for Na storage. We attribute the high enhancement in the Li/Na storage capacity of MoS₂@VS₂ nanocomposite to the charge redistribution in the formation of the nanocomposite. The lithiation/sodiation open-circuit voltage range of the nanocomposite is quite feasible to be used as anode. Diffusion barriers of Li/Na ions on the surfaces of the nanocomposite are comparable to the barriers on corresponding monolayers, while at the interface the barriers are lower than that for bulk MoS₂. This study utilizes different aspects of the two different materials in a hybrid anode with highly enhanced electrochemical performance.