Adsorption and Diffusion of Li on Pristine and Defective Graphene
Adsorption and Diffusion of Li on Pristine and Defective Graphene
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Li在原始石墨烯和缺陷石墨烯上的吸附和扩散
DOI：
10.1021/am3000962
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发表时间：
2012-05-01
影响因子：
9.5
通讯作者：
Kuo, Jer-Lai
中科院分区：
文献类型：
--
作者：
Fan, Xiaofeng;Zheng, W. T.;Kuo, Jer-Lai
采用第一性原理密度泛函方法研究了锂吸附在石墨烯上时石墨烯基纳米结构中锂与碳的相互作用。结果表明，单层石墨烯的Li/C比小于1/6时，能量上是有利的，这可以解释最近报道的拉曼光谱中观察到的现象。此外，还发现原始石墨烯不能增强Li离子的扩散能。但是，空位缺陷的存在会使Li/C比值大幅度提高。由于双空位和高阶缺陷的存在，锂离子可以在垂直于石墨烯片的方向上自由扩散，从而在一定程度上提高了扩散能量。
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.