Rechargeable lithium-ion batteries with excellent mobility and intrinsic safety have attracted great attention for energy storage applications. The performance of electrode materials greatly impacts the development of lithium-ion batteries Titanium-based. 2D materials such as TiO₂, Ti₂C, and TiCl₂, with a high surface-to-mass ratio and excellent surface morphology exhibit a significant promising application on lithium-ion batteries. In this paper, first-principle calculations are carried out to investigate the electronic structure, Li storage capability and diffusion pathway of TiO₂, Ti₂C, TiCl₂ monolayers. The results indicate that TiO₂, Ti₂C, and TiCl₂ monolayers were slightly doped by lithium ions and show metallic electronic structures. According to NEB calculations, TiO₂, Ti₂C possessed very low diffusion energy barrier and high ion hopping rate of 7.5 × 10¹⁰ s⁻¹ and 1.92 × 10¹² s⁻¹, respectively. The calculated capacities for the single-layer lithium ion adsorption of TiO₂ and Ti₂C is 670, 496 mA h g⁻¹. We also explored the double-layer lithium-ion adsorption characteristics on TiO₂ and Ti₂C surfaces, which greatly enhance the theoretical lithium storage capacity of the material (1342, 995 mA h g⁻¹). Accordingly, that TiO₂ with hexagonal fluorite-like (1 1 1 ) morphology was promising for anode materials in new generation lithium-ion batteries.

具有出色的移动性和本质安全性的可充电锂离子电池在储能应用中引起了极大的关注。电极材料的性能极大地影响了钛基锂离子电池的发展。具有高的表面质量比和出色的表面形态的2D材料（例如TiO ₂，Ti ₂ C和TiCl _2）在锂离子电池上具有重要的应用前景。本文通过第一性原理计算研究了TiO ₂，Ti ₂ C，TiCl ₂单层的电子结构，Li的储存能力和扩散途径。结果表明，TiO ₂，Ti ₂C和TiCl ₂单层被锂离子稍微掺杂并且显示出金属电子结构。根据NEB计算，TiO ₂，Ti ₂ C具有非常低的扩散能垒和高的离子跳跃率，分别为7.5×10 ¹⁰ s ^-1和1.92×10 ¹² s ^-1。TiO ₂和Ti ₂ C的单层锂离子吸附的计算容量为670，496 mA h g ^-1。我们还探讨了双层锂离子在TiO ₂和Ti ₂上的吸附特性C表面，极大地提高了材料的理论锂存储容量（1342，995 mA h g ^-1）。因此，具有六边形萤石（1 1 1）形态的TiO ₂有望成为新一代锂离子电池负极材料。