A first-principles study of the BC3N2 monolayer and a BC3N2/graphene heterostructure as promising anode materials for sodium-ion batteries.
Phys Chem Chem Phys
; 26(15): 11738-11745, 2024 Apr 17.
Article
in En
| MEDLINE
| ID: mdl-38563831
ABSTRACT
High-performance sodium-ion batteries (SIBs) require anode materials with high capacity and fast kinetics. Based on first-principles calculations, we propose BC3N2 and BC3N2/graphene (B/G) heterostructure as potential SIB anode materials. The BC3N2 monolayer exhibits intrinsic metallic behavior. In addition, BC3N2 possesses a low Na+ diffusion barrier (0.15 eV), a high storage capacity (777 mA h g-1), a low open-circuit voltage (0.72 V), and a tiny axial expansion (0.36%). Compared with the BC3N2 monolayer, the B/G heterostructure exhibits a lower diffusion barrier of 0.027 eV, suggesting a much faster diffusion. More importantly, although the B/G heterostructure possesses heavier molar weight, its theoretical capacity (689 mA h g-1) is comparable to that of the BC3N2 monolayer. Based on the above-mentioned properties, we hope both the BC3N2 monolayer and the B/G heterostructure would be promising anodes for SIBs.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
PCCP. Phys. chem. chem. phys. (Print)
/
PCCP. Physical chemistry chemical physics (Print)
/
Phys Chem Chem Phys
Journal subject:
BIOFISICA
/
QUIMICA
Year:
2024
Document type:
Article
Affiliation country:
China
Country of publication:
Reino Unido