Abstract
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.