Nitrogen-Doped Fullerene C60 as High-Performance Anodes for Sodium-Ion Batteries: Enhanced Sodium Adsorption and Storage Capacity

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 (C57N3) as an anode material for SIBs via first-principles calculations. The results show that nitrogen doping reduces the band gap of C60 and tunes the charge distribution of C60, 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 C57N3, in comparison to a value of 223.40 mAh/g of C60. These findings highlight the potential of C57N3 for future SIB applications.