Vacancy Engineering of Anatase TiO ₂ for Enhanced Lithium Diffusion

ABSTRACT While anatase TiO 2 serves as a safe and stable anode material for lithium‐ion batteries due to its appropriate operating voltage and remarkable structural integrity, its practical applications remain constrained by inherently poor conductivity and low theoretical capacity. In this work, we successfully prepare oxygen vacancy‐containing TiO 2 ‐O v by calcinating amorphous hydrated titanium oxide precursors in argon (Ar). Enhanced Li + insertion/extraction processes enabled by oxygen vacancies result in increased reversible capacities at different C‐rates for TiO 2 ‐O v relative to defect‐free TiO 2 . Density functional theory (DFT) calculation demonstrates that oxygen vacancies synergistically enhance charge transport by improving ion mobility, optimizing lithium‐ion adsorption processes, and lowering the diffusion barrier of Li.