title: Molybdenum Disulfide-Coated Lithium Vanadium Fluorophosphate Anode: Experiments and First-Principles Calculations.
abstract: To develop a new anode material to meet the increasing demands of lithium-ion battery, MoS2 is used for the first time to modify the C/LiVPO4 F anode to improve its lithium-storage performance between 3 and 0.01 V. Morphological observations reveal that the MoS2 -modified C/LiVPO4 F particles (M-LVPF) are wrapped by an amorphous carbon as interlayer and layered MoS2 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 MoS2 (001)/C/LiVPO4 F (010) system demonstrate that the absorption of MoS2 on C/LiVPO4 F is exothermic and spontaneous and that the electron transfer at the MoS2 -absorbed C/LiVPO4 F surface is enhanced.
authors.affiliation: School of Metallurgy and Environment, Central South University, 932, Lushan South Road, Changsha, 410083, P.R. China.
authors.forename: Zhaomeng
authors.initials: Z
authors.lastname: Liu
authors.affiliation: School of Metallurgy and Environment, Central South University, 932, Lushan South Road, Changsha, 410083, P.R. China.
authors.forename: Wenjie
authors.initials: W
authors.lastname: Peng
authors.affiliation: School of Metallurgy and Environment, Central South University, 932, Lushan South Road, Changsha, 410083, P.R. China.
authors.forename: Zhenming
authors.initials: Z
authors.lastname: Xu
authors.affiliation: Department of Civil Engineering, The University of Hong Kong, Pokfulam, Hong Kong.
authors.forename: Kaimin
authors.initials: K
authors.lastname: Shih
authors.affiliation: School of Metallurgy and Environment, Central South University, 932, Lushan South Road, Changsha, 410083, P.R. China. wangjiexikeen@csu.edu.cn, jxwang@hku.hk.|Department of Civil Engineering, The University of Hong Kong, Pokfulam, Hong Kong. wangjiexikeen@csu.edu.cn, jxwang@hku.hk.
authors.forename: Jiexi
authors.initials: J
authors.lastname: Wang
authors.affiliation: School of Metallurgy and Environment, Central South University, 932, Lushan South Road, Changsha, 410083, P.R. China.
authors.forename: Zhixing
authors.initials: Z
authors.lastname: Wang
authors.affiliation: School of Metallurgy and Environment, Central South University, 932, Lushan South Road, Changsha, 410083, P.R. China.
authors.forename: Xiaojun
authors.initials: X
authors.lastname: Lv
authors.affiliation: Faculty of Resource and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou, 341000, P.R. China.
authors.forename: Jiangan
authors.initials: J
authors.lastname: Chen
authors.affiliation: School of Metallurgy and Environment, Central South University, 932, Lushan South Road, Changsha, 410083, P.R. China.
authors.forename: Xinhai
authors.initials: X
authors.lastname: Li
mesh_terms: D004220:Disulfides / Q000737:chemistry*; D011211:Electric Power Supplies; D004563:Electrochemistry; D004566:Electrodes; D008958:Models, Molecular; D008968:Molecular Conformation; D008982:Molybdenum / Q000737:chemistry*; D010710:Phosphates / Q000737:chemistry*; D011789:Quantum Theory; D017968:Vanadium Compounds / Q000737:chemistry*
chemical_list: D004220:Disulfides; D010710:Phosphates; D017968:Vanadium Compounds; D008982:Molybdenum; C082964:molybdenum disulfide
keywords: batteries; first-principle calculations; molybdenum; surface modifications; vanadium fluorophosphates