Nickel-Doped Titanium Oxide with Layered Rock-Salt Structure for Advanced Li-Storage Materials AITranslate

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DOI：https://doi.org/10.1021/acsaelm.3c01162

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As advanced anode materials for Li-ion batteries, single-crystalline particles of Ni-, Cu-, and Zn-doped rutile TiO2 with doping amounts of 1–2 at % were synthesized by a hydrothermal method. The effect of divalent cation (Ni2+, Cu2+, and Zn2+) doping on the Li+ diffusion behavior was clarified after the phase change from a rutile structure to a monoclinic layered rock-salt structure. The larger oxygen vacancy amounts were detected for Ni- and Zn-doped TiO2 particles due to their larger doping amounts. The Ni-doped TiO2 electrode exhibited the best high-rate performance with a high reversible capacity of 115 mA h g–1 even at a very high current rate of 100C (33.5 A g–1). This electrode showed an excellent long-term cycling performance with 170 mA h g–1 even after 24,000 cycles. No significant difference was observed depending on the type of doping element: the Li+ diffusion coefficient ranged from 8.8 × 10–15 to 1.3 × 10–14 cm2 s–1. In contrast, the charge transfer resistance of the Ni-doped TiO2 electrode was lower than those of the other electrodes. The first-principles calculation confirmed that the oxygen vacancy donor levels were formed in the forbidden band of the cation-doped layered rock-salt TiO2 to improve its electronic conductivity and that the activation energy required for Li+ diffusion could be reduced by Ni doping. Therefore, we considered that Li+ transfer was promoted in Ni-doped TiO2 to enhance charge–discharge capacities. These results demonstrate the outstanding effect of Ni doping on high-rate and long-term performances.