Paper Title:

Enhanced Li-Transport on the Nanoscale: TiO2-B Nanowires

Periodical Journal of Nano Research (Volume 11)
Main Theme Journal of Nano Research Vol. 11
Pages 159-164
DOI 10.4028/www.scientific.net/JNanoR.11.159
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
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Abstract

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.