Functionalized MBenes as promising anode materials for high-performance alkali-ion batteries: a first-principles study

The discovery of novel electrode materials based on two-dimensional (2D) structures is critical for alkali metal-ion batteries. Herein, we performed first-principles computations to investigate functionalized MXenes, Mo₂BT₂ (T = O, S), which are also regarded as B-based MXenes, or named as MBenes, as potential anode materials for Li-ion batteries and beyond. The pristine and T-terminated Mo₂BT₂ (T = O, S) monolayers reveal metallic character with higher electronic conductivity and are thermodynamically stable with an intrinsic dipole moment. Both Mo₂BO₂ and Mo₂BS₂ monolayers exhibit high theoretical Li/Na/K storage capacity and low ion diffusion barriers. These findings suggest that functionalized Mo₂BT₂ (T = O, S) monolayers are promising for designing viable anode materials for high-performance alkali-ion batteries.