Study on Lithium Insertion in Lepidocrocite and λ ‐MnO 2 Type TiO 2 : A First‐Principles Prediction

TiO 2 is a latent anode material for rechargeable lithium batteries. Our simulation models, basing lepidocrocite and λ ‐MnO 2 type TiO 2 , 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 λ ‐MnO 2 type TiO 2 is higher than that of lepidocrocite type TiO 2 . The Li + ion migration energy barrier of lepidocrocite type TiO 2 along the [1 0 0] direction (0.45 eV) is lower than that of along the [1 1 0] direction (0.57 eV). The energy barriers of λ ‐MnO 2 type TiO 2 to move a Li + ion among the adjacent embedded sites ( 16c or 8a sites) is 0.68 eV.