Adsorption and Diffusion of Li on Pristine and Defective Graphene

作者：Fan Xiaofeng^*; Zheng W T; Kuo Jer Lai

来源：ACS Applied Materials & Interfaces, 2012, 4(5): 2432-2438.

DOI：10.1021/am3000962

• first-principles calculations
• graphene
• rechargeable Li batteries
• diffusion of Li
• adsorption of Li
• defects and nanostructures

With first-principles DFT calculations, the interaction between Li and carbon in graphene-based nanostructures is investigated as Li is adsorbed on graphene. It is found that the Li/C ratio of less than 1/6 for the single-layer graphene is favorable energetically, which can explain what has been observed in Raman spectrum reported recently. In addition, it is also found that the pristine graphene cannot enhance the diffusion energetics of Li ion. However, the presence of vacancy defects can increase the ratio of Li/C largely. With double-vacancy and higher-order defects, Li ion can diffuse freely in the direction perpendicular to the graphene sheets and hence boost the diffusion energetics to some extent.

• 出版日期2012-5
• 单位吉林大学