Опубликована: Янв. 1, 2024

Li-ion batteries (LIBs) are considered extremely promising for electrical energy storage systems. However, there certain challenges in choosing anode materials with higher conductivity and longer cycle life practical applications. In this work, a novel two-dimensional (2D) porous monolayer, namely F,Si-co-doped covalent triazine framework (F,Si@CTF0), was designed using density functional theory (DFT) calculations. The results demonstrated that the co-doping of F Si atoms on CTF0 surface creates more accessible adsorption sites adsorption. analysis confirmed stability F,Si@CTF0 which exhibits notable (-3.53 eV) at site A (between atoms). monolayer can potentially accommodate five Li-ions, providing high theoretical specific capacity 462 mAh g-1 (comparable to graphite commonly employed commercial LIBs) positive redox potential 2.9 V. transforms from being semiconducting metallic, reflecting electronic conductivity. Moreover, undergoes minor lattice variations (-1.3%) throughout lithiation/delithiation process, demonstrating excellent cycling performance. Finally, diffuses rapidly small diffusion barrier 0.078 eV. These highlight use as material next-generation LIBs.

Язык: Английский