A new 2D carbon allotrope C568 as a high-capacity electrode material for lithium-ion batteries

Based on first-principles density functional theory (DFT) calculations, we systematically studied the potential application of a new two-dimensional carbon allotrope nanomaterial C-568 in Lithium-ion batteries (LIBs) in this paper. Results show that the average adsorption energy of Li over fully-charged monolayer C-568 is -0.25 eV, which guarantees the good stability of the C-568 during the charging and discharging process. Besides, monolayer C-568 exhibits a low barrier of 0.42 eV for Li diffusion. The theoretical capacity of monolayer C-568 reaches up to 1373.3 mAhg(-1), which is much higher than that of the most reported 2D anode materials. It was found that C-568 monolayer has great potential as an attractive anode material for LIBs with the high power density and good rate capacity.

Automated summary

The study demonstrates the great potential of monolayer C-568 as an attractive anode material for Lithium-ion batteries, with high stability, high theoretical capacity, and low diffusion barrier, making it promising for high power density and good rate capacity LIBs applications.