Atomistic Simulation Studies of Nanostructured TiO$_{2}$

TiO$_{2}$ has been confirmed as a safe anode material in lithium ion batteries due to its higher Li-insertion potential, ($\sim $1.5V) in comparison with commercialised carbon anode materials. Recently in order to attain high rate capabilities of TiO$_{2}$ anode, for application in lithium ion batteries with both high power and high energy density, intensive attention has been paid to various TiO$_{2}$ nanostructures, such as nanoparticles, nanowires and mesoporous structures. In the current study, amorphisation recrystallization method is used to produce nano- porous, sheets and bulk structures for TiO$_{2}$ which have been extensively studied experimentally. Simulated X-ray diffraction patterns are produced from such structures and compared with the experimental XRDs. The simulated microstructures are analysed and compared with available high resolution transmission experimental results. Lithiation of TiO$_{2}$ nanostructures is considered and discussed in the context of current investigations and concentration profiles of different ions are shown in the structures. Semi-empirical models based on DFT tightbinding methods, are introduced for TiO$_{2}$ and lithiated its forms.