First-principles calculations have been used to investigate the electronic, magnetic and Li-ion mobility properties, and theoretical capacity of N-doped Ti₂CO₂ with the N contents from 5 at% to 20 at%. Three possible doping types were considered: lattice substitution for C, function substitution for O, and surface adsorption on O. Our results indicate that only C-substitution doping is feasible due to its thermodynamic and dynamical stability. Upon N doping, Ti₂CO₂ turns into metal from semiconductor, which ensures the good electronic conductivity. A non-magnetic (NM) → ferromagnetic (FM) transition also occurs at 10 at% N content. Most importantly, the calculated lowest Li diffusion barriers are 0.33, 0.31, 0.25, and 0.23 eV, for 0 at%, 5 at%, 10 at%, and 20 at% N contents, respectively. The lower diffusion barrier shows that N-doped Ti₂CO₂ has a faster Li transport than pristine one. The maximum Li capacity (378–383 mAh/g) of N-doped Ti₂CO₂ is higher than that of most MXenes, such as Ti₃C₂, Nb₂C, and Mo₂C. These remarkable improvements in electronic conductivity, Li diffusion and storage performance suggest that N-doped Ti₂CO₂ is a promising anode material for Li-ion batteries.

第一性原理计算已用于研究N 含量为 5 at% 至 20 at%的 N 掺杂 Ti ₂ CO _{2的电子、磁和锂离子迁移率特性和理论容量。}考虑了三种可能的掺杂类型：C 的晶格取代、O 的功能取代和O 上的表面吸附。我们的结果表明，由于其热力学和动力学稳定性，只有 C 取代掺杂是可行的。N掺杂后，Ti ₂ CO ₂由半导体变成金属，保证了良好的电子导电性。非磁性 (NM) → 铁磁性 (FM) 转变也发生在 10 at% N 含量。最重要的是，对于 0 at%、5 at%、10 at% 和 20 at% 的 N 含量，计算得出的最低 Li 扩散势垒分别为 0.33、0.31、0.25 和 0.23 eV。较低的扩散势垒表明 N 掺杂的 Ti ₂ CO ₂比原始的具有更快的 Li 传输。N掺杂的Ti ₂ CO ₂的最大Li容量（378-383 mAh/g）高于大多数MXenes，例如Ti ₃ C ₂、Nb ₂ C和Mo ₂C. 这些在电子电导率、锂扩散和存储性能方面的显着改善表明，N 掺杂的 Ti ₂ CO ₂是一种很有前途的锂离子电池负极材料。