Highly stable TiOF monolayer as anode material for the applications of Li/Na-ion batteries

Abstract 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.