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

Abstract

Based on first-principles density functional theory (DFT) calculations, we systematically studied the potential application of a new two-dimensional carbon allotrope nanomaterial C₅₆₈ in Lithium-ion batteries (LIBs) in this paper. Results show that the average adsorption energy of Li over fully-charged monolayer C₅₆₈ is −0.25 eV, which guarantees the good stability of the C₅₆₈ during the charging and discharging process. Besides, monolayer C₅₆₈ exhibits a low barrier of 0.42 eV for Li diffusion. The theoretical capacity of monolayer C₅₆₈ reaches up to 1373.3 mAhg⁻¹, which is much higher than that of the most reported 2D anode materials. It was found that C₅₆₈ monolayer has great potential as an attractive anode material for LIBs with the high power density and good rate capacity.

Keywords:

• First-principles calculation
• monolayer C₅₆₈
• anode material
• theoretical capacity

Disclosure statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.