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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.

A new 2D carbon allotrope C 568 as a high-capacity electrode material for lithium-ion batteries