Developing advanced anodes for sodium ion batteries is still challenging. In this work, Fe-doped three-dimensional (3D) cauliflower-like rutile TiO2 was successfully synthesized by a facile hydrolysis method followed by a low-temperature annealing process. The influence of Fe content on the structure, morphology, and electrochemical performance was systematically investigated. When utilized as a sodium ion battery anode, 6.99%-Fe-doped TiO2 exhibited the best electrochemical performance. This sample delivered a very high reversible capacity (327.1 mAh g-1 at 16.8 mA g-1) and superior rate performance (160.5 mAh g-1 at 840 mA g-1), as well as long-term cycling stability (no capacity fading at 1680 mA g-1 over 3000 cycles). Density functional theory (DFT) calculations combined with experimental results indicated that the significantly improved sodium storage ability of the Fe-doped sample should be mainly due to the increased oxygen vacancies, narrowed band gap, and lowered sodiation energy barrier, which enabled much higher electronic/ionic conductivities and more favorable sodium ion intercalation into rutile TiO2.
Keywords: Fe-doped TiO2; density functional theory calculations; oxygen vacancies; rate performance; sodium ion battery.