In this work, we investigated 2D TiOF as anode for the applications of ion-battery with density functional theory. TiOF monolayer can be exfoliated from bulk structure with very small exfoliation energy of 0.74 J/m². It is thermodynamically stable at 1000 K according to the ab-initio molecular dynamics simulation. High specific capacities for Li and Na are expected to be 970 mAh/g. The corresponding theoretical energy densities are 2160 and 1972 mWh/g, respectively, which are much higher than some reported 2D material anode analogues. Furthermore, the diffusion barrier of the adsorbed Li/Na ions are predicted to be 0.15/0.14 eV, indicating that TiOF has an ultrahigh rate capacity. During the Li/Na ions intercalation process, the metallic feature and structural integrity of TiOF remains preserved which gives rise to good battery operating cycle and well electronic conductivity. These results indicate that TiOF can be served as an appealing anode for rechargeable both Li/Na-ion batteries.

在这项工作中，我们使用密度泛函理论研究了二维 TiOF 作为阳极用于离子电池的应用。TiOF 单层可以从块状结构剥离，剥离能量非常小，为 0.74 J/m ²。根据ab，它在 1000 K 时热力学稳定-initio 分子动力学模拟。Li 和 Na 的高比容量预计为 970 mAh/g。相应的理论能量密度分别为 2160 和 1972 mWh/g，远高于一些报道的二维材料阳极类似物。此外，吸附的 Li/Na 离子的扩散势垒预计为 0.15/0.14 eV，表明 TiOF 具有超高倍率容量。在锂/钠离子嵌入过程中，TiOF 的金属特征和结构完整性保持不变，从而产生良好的电池工作循环和良好的电子导电性。这些结果表明，TiOF 可以作为可充电锂/钠离子电池的有吸引力的阳极。