Fig. 4: Theoretical calculations and simulation results of ion transportation behaviors in Ti0.87O2 nanosheets. | Nature Communications

Fig. 4: Theoretical calculations and simulation results of ion transportation behaviors in Ti0.87O2 nanosheets.

From: Atomic-scale regulation of anionic and cationic migration in alkali metal batteries

Fig. 4

Li+ ion diffusion in (a) anatase TiO2, (b) lepidocrocite TiO2 sheet, and (c) Ti-defective Ti0.87O2 sheet. d Potential-energy curves of Li+ ion diffusion in anatase TiO2, lepidocrocite TiO2, and Ti0.87O2. e Charge density plot of Ti0.87O2 with a Ti defect. Distribution of Li+ ions through a restacked thin layer of (f) conventional nanosheets and (g) Ti-defect nanosheets.

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