1. Functionalized MBenes as promising anode materials for high-performance alkali-ion batteries: a first-principles study.
- Author
-
Ahmad, Sheraz, Xu, Hu, Chen, Letian, Din, H U, and Zhou, Zhen
- Subjects
- *
ELECTRIC batteries , *ALKALI metal ions , *DIFFUSION barriers , *LITHIUM-ion batteries , *DIPOLE moments , *OPEN-circuit voltage , *STORAGE batteries - Abstract
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. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF