Details

Autor(en) / Beteiligte

• Fan, Xiaofeng
• Zheng, W.T
• Kuo, Jer-Lai

Titel

Adsorption and Diffusion of Li on Pristine and Defective Graphene

Ist Teil von

• ACS applied materials & interfaces, 2012-05, Vol.4 (5), p.2432-2438

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2012

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.