Introducing functional groups to two-dimensional transition metal borides (MBenes) is an effective way to ameliorate the properties of MBenes as electrode materials for rechargeable lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs). Herein, we investigated the electrochemical performances of Ti₂BT₂ (T = F, Cl, Br, I, O, S, Se and Te) as anode materials for LIBs and SIBs using first-principles calculations. Firstly, the metallic nature of Ti₂BT₂ endows them with excellent conductivities. Besides, the phonon dispersions and ab initio molecular dynamics simulations (AIMD) were conducted to estimate the dynamic and thermal stability of Ti₂BT₂. Additionally, Ti₂BSe₂ has slight high specific capacity of 405 mA h g⁻¹ for LIBs and Ti₂BS₂ possesses ultra-high specific capacity of 942 mA h g⁻¹ for SIBs. Furthermore, the low diffusion energy barriers endow ultra-high charge/discharge rate and suitable open circuit voltages ensure the safety of battery performance. The encouraging results indicate that Ti₂BSe₂ and Ti₂BS₂ are outstanding candidates as electrode materials for LIBs and SIBs, respectively. Our work not only screened out excellent electrode materials for metal-ion batteries, but also provided constructive suggestions for the development of next-generation high-performance electrode materials.

将官能团引入二维过渡金属硼化物（MBenes）是改善MBenes作为可充电锂离子电池（LIBs）和钠离子电池（SIBs）电极材料性能的有效途径。_{在此，我们使用第一性原理计算研究了 Ti 2} BT ₂（T = F、Cl、Br、I、O、S、Se 和 Te）作为 LIBs 和 SIBs 负极材料的电化学性能。首先，Ti ₂ BT ₂的金属性质赋予它们优异的导电性。此外，还进行了声子分散和从头算分子动力学模拟（AIMD）来估计Ti ₂ BT _{2的动态和热稳定性。}. 此外，Ti ₂ BSe ₂对LIBs具有405 mAh g ^-1的略高比容量，而Ti ₂ BS _{2对SI​​Bs具有942 mAh g} ^-1的超高比容量。此外，低扩散能垒赋予了超高的充放电速率和合适的开路电压，确保了电池性能的安全。令人鼓舞的结果表明，Ti ₂ BSe ₂和 Ti ₂ BS ₂分别是 LIBs 和 SIBs 电极材料的优秀候选者。我们的工作不仅为金属离子电池筛选出优秀的电极材料，而且为下一代高性能电极材料的开发提供了建设性的建议。