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Functionalized MBenes as promising anode materials for high-performance alkali-ion batteries: a first-principles study.
- Source :
- Nanotechnology; 7/8/2024, Vol. 35 Issue 28, p1-9, 9p
- Publication Year :
- 2024
-
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, Mo<subscript>2</subscript>BT<subscript>2</subscript> (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 Mo<subscript>2</subscript>BT<subscript>2</subscript> (T = O, S) monolayers reveal metallic character with higher electronic conductivity and are thermodynamically stable with an intrinsic dipole moment. Both Mo<subscript>2</subscript>BO<subscript>2</subscript> and Mo<subscript>2</subscript>BS<subscript>2</subscript> monolayers exhibit high theoretical Li/Na/K storage capacity and low ion diffusion barriers. These findings suggest that functionalized Mo<subscript>2</subscript>BT<subscript>2</subscript> (T = O, S) monolayers are promising for designing viable anode materials for high-performance alkali-ion batteries. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09574484
- Volume :
- 35
- Issue :
- 28
- Database :
- Complementary Index
- Journal :
- Nanotechnology
- Publication Type :
- Academic Journal
- Accession number :
- 176804693
- Full Text :
- https://doi.org/10.1088/1361-6528/ad3a6d