题目：

Lithium intercalation and diffusion in TiO₂ nanotubes: a first-principles investigation†

作者：

Ke Liang, Xue Chen, Zhenyu Guo,* Tingjun Hou, Xiaohong Zhang and Youyong Li*

单位：

Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, China.

摘要：

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.

影响因子：

4.449

分区情况：

二区

链接：

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP03830A 

（责任编辑：向丹婷 联系方式：dtxiang@suda.edu.cn）