Lithium intercalation and diffusion in TiO2 nanotubes: a first-principles investigation
文献情報
Ke Liang, Xue Chen, Zhenyu Guo, Tingjun Hou, Xiaohong Zhang, Youyong Li
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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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