title: Lithium intercalation and diffusion in TiO2 nanotubes: a first-principles investigation.
abstract: Titanium dioxide nanotubes have attracted considerable attention because of their excellent photoelectric and electrochemical performance in lithium-ion batteries (LIBs). Precise intercalation sites and controllable diffusion paths are very important for the structures and transport properties of TiO2 nanotubes. Based on first-principles calculations, herein, we discuss these parameters. The results indicate that TiO2 nanotubes with 2-coordinate oxygen vacancies could effectively improve the immigration ability of Li ions. The effective diffusion barriers (0.53 eV) between the outer and inner surfaces suggest a potential material for application in Li-ion barriers.
authors.affiliation: Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, China. yyli@suda.edu.cn zyguo@suda.edu.cn.
authors.forename: Ke
authors.initials: K
authors.lastname: Liang
authors.forename: Xue
authors.initials: X
authors.lastname: Chen
authors.forename: Zhenyu
authors.initials: Z
authors.lastname: Guo
authors.forename: Tingjun
authors.initials: T
authors.lastname: Hou
authors.forename: Xiaohong
authors.initials: X
authors.lastname: Zhang
authors.forename: Youyong
authors.initials: Y
authors.lastname: Li