Theoretical investigation of lithium diffusion on the surface and subsurface layers of titanium dioxide and tin dioxide

The geometric structure of the plates of nanometer thickness compositions SnO 2 and TiO 2, as well as the properties of the diffusion of lithium atoms in them were investigated by using the method of the density functional theory (DFT). The optimal position of the lithium atoms on the surface and subsurface layers of nanoplates was calculated. It is shown that lithium atoms effectively adsorbed on the surface of the oxide, and the most advantageous location of the lithium atom in the sorption on the surface of a position is above the metal atom. The height of the potential barriers of the transition of lithium atoms between the optimal positions is calculated and it is shown that lithium atoms can penetrate the plate only by the transformation of the nearby structure of the oxide.