Potential Applications of MoS2/M2CS2 (M = Ti, V) Heterostructures as Anode Materials for Metal-Ion Batteries

We designed MoS2/M2CS2 (M = Ti, V) heterostructures and investigated their electrochemical performances to evaluate their possibility to serve as anode materials for metal (Li/Na/K/Mg)-ion batteries (LIBs/NIBs/KIBs/MIBs) by the first-principles method. The results show that the two heterostructures are stable and exhibit metallic properties before or after adsorption of metal ions. The low diffusion barriers (below 0.4 eV) indicate that the two heterostructures have excellent rate performances for the four batteries. The theoretical capacities of heterostructures for NIBs (about 400 mAh/g) or LIBs (about 320 mAh/g) are all much higher than those for KIBs or MIBs. This demonstrates that MoS2/M2CS2 are suitable as anode materials for NIBs/LIBs instead of KIBs/MIBs. Furthermore, the average open-circuit voltages of MoS2/M2CS2 for NIBs are both lower than those for LIBs, and they show higher capacities for NIBs than LIBs, which further manifest that the MoS2/M2CS2 heterostructures are more promising candidates for NIBs.