期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 35, 页码 24370-24376出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp03830a
关键词
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资金
- National Basic Research Program of China (973 Program) [2012CB932400]
- National Natural Science Foundation of China [21103118, 21273158]
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
- Fund for Innovative Research Teams of Jiangsu Higher Education Institutions
- Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices
- Collaborative Innovation Center of Suzhou Nano Science and Technology
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.
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