Functionalized MBenes as promising anode materials for high-performance alkali-ion batteries: a first-principles study.
Nanotechnology
; 35(28)2024 Apr 24.
Article
en En
| MEDLINE
| ID: mdl-38574464
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 Mo2BO2and Mo2BS2monolayers 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.
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01-internacional
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MEDLINE
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En
Revista:
Nanotechnology
Año:
2024
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Article