To study the extraction difficulty of lithium ions from various crystal planes of Li 2 TiO 3 , according to the first principle, four representative crystal surfaces of Li 2 TiO 3 (precursor), (-133), (-206), (002) and (-131), were selected to establish a model and to calculate the surface energy, bond length and population using Materials Studio 5.5 (MS 5.5). The results demonstrate that there is no direct relationship between the surface energy and the order of disappearance of the four diffraction peaks when lithium titanate is treated with hydrochloric acid, instead, the difficulty of Li + extraction from various crystal faces corresponds to the Li-O bond strength. Lithium ion is easy to remove from (-133) and (-206) due to the relatively weak Li-O bond strength. In contrast, Li + extraction requires a longer time for (002) and (-131).