Molybdenum Disulfide‐Coated Lithium Vanadium Fluorophosphate Anode: Experiments and First‐Principles Calculations

To develop a new anode material to meet the increasing demands of lithium‐ion battery, MoS 2 is used for the first time to modify the C/LiVPO 4 F anode to improve its lithium‐storage performance between 3 and 0.01 V. Morphological observations reveal that the MoS 2 ‐modified C/LiVPO 4 F particles (M‐LVPF) are wrapped by an amorphous carbon as interlayer and layered MoS 2 as external surface. Charge–discharge tests show that M‐LVPF delivers a high reversible capacity of 308 mAh g −1 at 50 mA g −1 . After 300 cycles at 1.0 A g −1 , a capacity retention of 98.7 % is observed. Moreover, it exhibits high rate capability with a specific capacity of 199 mAh g −1 at 1.6 A g −1 . Electrochemical impedance spectroscopy tests indicate that the lithium‐ion diffusion and charge‐exchange reaction at the surface of M‐LVPF are greatly enhanced. First‐principles calculations for the MoS 2 (001)/C/LiVPO 4 F (010) system demonstrate that the absorption of MoS 2 on C/LiVPO 4 F is exothermic and spontaneous and that the electron transfer at the MoS 2 ‐absorbed C/LiVPO 4 F surface is enhanced.