堆积
石墨
锂(药物)
扩散
离子
材料科学
阳极
图层(电子)
化学物理
化学
纳米技术
热力学
复合材料
物理化学
电极
有机化学
物理
医学
内分泌学
作者
Bo Xu,Musheng Wu,Guanghe Liu,Chuying Ouyang
摘要
The lithium ion dynamics in graphite, an important anode material for lithium ion batteries, is strongly related with the layer-to-layer distance (d-spacing) and the stacking modes of graphite. We studied these relationships by first-principles calculations. It is found that a larger d-spacing results in the easier transformation of the stacking mode from A-B stacking to A-A stacking when lithium atoms are inserted. This transformation is unfavorable to the lithium diffusion because of the larger diffusion energy barrier for lithium in A-A stacking graphite compared to that in A-B one. On the other hand, as the d-spacing increases, the diffusion energy barrier for lithium in A-A stacking graphite decreases substantially, thus being favorable to the lithium diffusion. These results give a better understanding of the lithium ion dynamics in graphite, and show that it is possible to optimize the lithium ion dynamics in graphite by properly adjusting the d-spacing.
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