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.

摘要

本文基于第一性原理密度泛函理论（DFT）计算，系统研究了一种新型二维碳同素异形体纳米材料C ₅₆₈在锂离子电池（LIBs）中的潜在应用。结果表明，Li在完全充电的单层C ₅₆₈上的平均吸附能为-0.25 eV，保证了C ₅₆₈在充放电过程中的良好稳定性。此外，单层 C ₅₆₈对锂的扩散表现出 0.42 eV 的低势垒。_{单层C 568}的理论容量高达1373.3 mAhg ^-1，远高于报道最多的二维负极材料。发现 C ₅₆₈单层作为具有高功率密度和良好倍率容量的锂离子电池负极材料具有巨大潜力。