A brand new 2D carbon allotrope C568 as a high-capacity electrode materials for lithium-ion batteries: Fullerenes, Nanotubes and Carbon Nanostructures: Vol 0, No 0

Summary

Primarily based on first-principles density useful idea (DFT) calculations, we systematically studied the potential utility of a brand new two-dimensional carbon allotrope nanomaterial C₅₆₈ in Lithium-ion batteries (LIBs) on this paper. Outcomes present that the common adsorption power of Li over fully-charged monolayer C₅₆₈ is −0.25 eV, which ensures the great stability of the C₅₆₈ throughout the charging and discharging course of. In addition to, monolayer C₅₆₈ displays a low barrier of 0.42 eV for Li diffusion. The theoretical capability of monolayer C₅₆₈ reaches as much as 1373.3 mAhg⁻¹, which is far increased than that of probably the most reported 2D anode supplies. It was discovered that C₅₆₈ monolayer has nice potential as a lovely anode materials for LIBs with the excessive energy density and good price capability.