摘要
TiO2 is a latent anode material for rechargeable lithium batteries. Our simulation models, basing lepidocrocite and 2-MnO2 type TiO2 were investigated by density functional theory （DFT）. The key issues are focused on the lithium insertion sites, electronic structures, and the conducting paths of Li＋ ions. Our calculated data indicate the calculated voltage of 2-MnO2 type TiO2 is higher than that of lepidocrocite type TiO2. The Li＋ ion migration energy barrier of lepidocroeite type YiO2 along the [1 0 0] direction （0.45 eV） is lower than that of along the [110] direction （0.57 eV）. The energy barriers of 2-MnO2 type TiO2 to move a Li＋ ion among the adjacent embedded sites （16c or 8a sites） is 0.68 eV.
TiO2 is a latent anode material for rechargeable lithium batteries. Our simulation models, basing lepidocrocite and 2-MnO2 type TiO2 were investigated by density functional theory （DFT）. The key issues are focused on the lithium insertion sites, electronic structures, and the conducting paths of Li＋ ions. Our calculated data indicate the calculated voltage of 2-MnO2 type TiO2 is higher than that of lepidocrocite type TiO2. The Li＋ ion migration energy barrier of lepidocroeite type YiO2 along the [1 0 0] direction （0.45 eV） is lower than that of along the [110] direction （0.57 eV）. The energy barriers of 2-MnO2 type TiO2 to move a Li＋ ion among the adjacent embedded sites （16c or 8a sites） is 0.68 eV.
基金
Acknowledgement This work was financially supported by the Major Program of the Natural Science Foundation of China （Grant No. 51090380）, the National Science Foundation for Distinguished Young Scholars of China （Grant No. 51125018）, the Knowledge Innovation Program of the Chinese Academy of Sciences （KGCX2-YW-214） and the special funds of ＂Mountain Tai Scholar＂ construction project. The computing platform was supported by the Computer Facility for Theoretical and Computational Chemistry, Institute of Chemistry （CFCC）, Chinese Academy of Sciences （CAS）.
