First-principles Study of the Efficient Li-ion Insertion into TiO₂ anatase Nanolayer for High Performance Li-ion Battery

We calculated Li ion migration energy barrier, applying three different models on Li ion insertion into $TiO_2$ nanolayers to elucidate the previously reported high rate of charge-discharge. With the existence of additional Li ion on the surface of $TiO_2$ structure, spontaneous insertion of Li ion into the second layer from the first layer was observed. Using this result, we showed the intrinsic property of $TiO_2$ structure and it has a contribution to the reported performance. In the end, we give a suggestion on the fabrication of $TiO_2-Graphene$ hybrid structure for Li ion battery electrode.