Nitrogen-Doped Fullerene C<sub>60</sub> as High-Performance Anodes for Sodium-Ion Batteries: Enhanced Sodium Adsorption and Storage Capacity
Ling Luo, Xinghan Liu, Yangfan Liu, Jinming Li, Gufei Zhang, Junbo Gong, Chuan‐Jia Tong, Yejun Li
Abstract
As the need for sustainable energy storage grows, sodium-ion batteries (SIBs) present a promising alternative to lithium-ion batteries due to the abundance and low cost of sodium. We explored the electrochemical properties of nitrogen-doped fullerene (C 57 N 3 ) as an anode material for SIBs via first-principles calculations. The results show that nitrogen doping reduces the band gap of C 60 and tunes the charge distribution of C 60, which optimizes the adsorption of Na with an adsorption energy of −2.13 eV and reduces the diffusion barrier of Na to only 0.105 eV, suggesting an improved capacity and rate performance. Eventually, the theoretical calculations demonstrate a sodium storage capacity of 332.20 mAh/g for C 57 N 3, in comparison to a value of 223.40 mAh/g of C 60 . These findings highlight the potential of C 57 N 3 for future SIB applications.