Chloride ion adsorption on Ti₂C monolayers was theoretically investigated. Electrochemical parameters, including specific capacity, chloride ion (Cl⁻) diffusion barrier, and discharge voltage profile, were studied via first-principles calculations. The most favorable Cl⁻ adsorption configuration was identified using a partial particle swarm optimization algorithm and the results showed that Cl⁻ adsorption onto Ti₂C monolayers achieved a large theoretical capacity (331 mA h g⁻¹), high working voltage (4.0–3.5 V), and low diffusion barrier (0.22 eV). This resulted in excellent rate capability and a large specific energy of 1269 W h kg⁻¹ at the material level. The effects of terminal O, F, and OH groups on Cl⁻ adsorption onto Ti₂C monolayer were also studied, which showed that Cl⁻ could not be adsorbed onto O and F terminated Ti₂C monolayers. In comparison, Cl⁻ adsorption onto OH terminated Ti₂C was allowed but generated a smaller specific capacity (126 mA h g⁻¹) and lower working voltage (3.5–1.5 V) than a bare Ti₂C monolayer.

中文翻译：

---

通过第一性原理研究氯离子在Ti ₂ C MXene单层上的吸附

从理论上研究了氯离子在Ti ₂ C单层上的吸附。电化学参数，包括具体的容量，氯离子（CL ^- ）扩散阻挡层，并且放电电压分布进行了研究通过第一原理计算。最有利的氯^-吸附构型使用部分粒子群优化算法鉴定，结果表明，氯^-吸附的Ti _2个ç单层实现大的理论容量（331毫安汞柱^-1），高工作电压（4.0-3.5 V ）和低扩散势垒（0.22 eV）。这导致了出色的速率能力和1269 W h kg ^-1的大比能在物质层面上。端子O的影响，Cl为F和OH基团^-吸附的Ti ₂ ç单层也进行了研究，表明氯^-不能被吸附到ö和F终止的Ti _2个Ç单层。相比之下，氯^-吸附到OH封端的Ti ₂下允许的，但所产生的较小的比容量（126毫安汞柱^-1）以上且低于裸钛工作电压（3.5-1.5 V）₂ Ç单层。