MoS@VS Nanocomposite as a Superior Hybrid Anode Material.

Using density functional theory, MoS@VS nanocomposite is reported as a hybrid anode with upgraded electronic conductivity and Li/Na storage capacity. The chemically active monolayer VS can be stabilized in energy and phonon vibrations by using the monolayer MoS as a substrate. The stability of the chemically active monolayer VS is attributed to the interfacial charge accumulation between the monolayer MoS and VS. 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 MoS@VS 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 MoS. This study utilizes different aspects of the two different materials in a hybrid anode with highly enhanced electrochemical performance.