石墨烯
材料科学
阳极
锂(药物)
离子
密度泛函理论
锂离子电池
电池(电)
化学物理
纳米技术
计算化学
热力学
化学
物理化学
电极
医学
功率(物理)
物理
有机化学
内分泌学
作者
Shuli Gao,Elyas Abduryim,Changcheng Chen,Chao Dong,Xiaoning Guan,Shuangna Guo,Yue Kuai,Ge Wu,Wen Chen,Lu Pan
标识
DOI:10.1021/acs.jpcc.3c01872
摘要
Lithium-ion batteries have long been the focus of energy storage. The potential application of carbon-derived structures as lithium-ion battery anodes was examined using the first-principles density functional theory approach. The results of our calculations revealed that the modified lattice constant, structure, and parameters are similar to those found in earlier research. It is worth noting that the twin-graphene double layer has several stable adsorption sites for lithium. Meanwhile, we discovered that the characteristics of semiconductors of pristine twin-graphene changed into metal properties after absorbing lithium. From climbing image nudged elastic band calculations, we got a medium diffusion barrier of 0.42 eV for lithium ion on twin-graphene, which denotes strong diffusivity. Therefore, it has an ultrahigh theoretical capacity of 3916 mAh/g, about 5 times that of graphene (744 mAh/g). Twin-graphene double-layer lithium-ion batteries have an average open circuit voltage of 0.32 V, which ensures long service life and quick charging in practical applications. The relatively good conductivity and stability of the twin-graphene double layer are further demonstrated throughout the charge–discharge operation. By reason for the foregoing, twin-graphene double layers will be excellent battery anodes that can be applied.
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