The density functional theory (DFT) calculations were carried out to predict the effect of TVs on the Zn-storage behavior and conductivity. As a comparison, the Zn-storage mechanism of MoTe 2 without TVs was studied firstly. The structure-optimized MoTe 2 and MoTe 2 Zn y are shown in Fig. 1 a and b. It should be noted that the ion …