Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti 3 C 2 and Ti 3 C 2 X 2 (X = F, OH) Monolayer

Density functional theory (DFT) computations were performed to investigate the electronic properties and Li storage capability of Ti(3)C(2), one representative MXene (M represents transition metals, and X is either C or/and N) material, and its fluorinated and hydroxylated derivatives. The Ti(3)C(2) monolayer acts as a magnetic metal, while its derived Ti(3)C(2)F(2) and Ti(3)C(2)(OH)(2) in their stable conformations are semiconductors with small band gaps. Li adsorption forms a strong Coulomb interaction with Ti(3)C(2)-based hosts but well preserves its structural integrity. The bare Ti(3)C(2) monolayer exhibits a low barrier for Li diffusion and high Li storage capacity (up to Ti(3)C(2)Li(2) stoichiometry).…