Enhanced Li-Transport on the Nanoscale: TiO2-B Nanowires
|Periodical||Journal of Nano Research (Volume 11)|
|Main Theme||Journal of Nano Research Vol. 11|
|Citation||Marina V. Koudriachova, 2010, Journal of Nano Research, 11, 159|
|Online since||May, 2010|
|Authors||Marina V. Koudriachova|
|Keywords||Ab Initio Simulation, Diffusion, Electrode Material, Li Battery, Nanowire, TiO2-B|
The origin of enhanced intercalation of Li-ions into TiO2-B is being examined using first principles density functional calculations. Using advanced simulation techniques, we built a comprehensive description of Li-intercalation into TiO2-B and demonstrate that it acts as a capacitor at [Li]/[Ti] ≤ 0.5, while at higher concentrations the insertion capacity is limited by Li self-diffusion.