期刊
ELECTROCHIMICA ACTA
卷 54, 期 2, 页码 341-345出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2008.07.083
关键词
First principle calculations; Density functional theory; Li15Si4; Si anode; Li-ion batteries
资金
- The Natural Science Foundation of China [20673032]
- China Postdoctoral Science Foundation funded project [20070420860]
- Key Scientific &Technological Program of Heilongjiang Province of China [GB06A309]
- Special Foundation of Harbin Talents Scientific and Technological innovation of China [2007RFXXG012]
The geometric and electronic structure of Li15Si4 is studied as the full-lithiated phase of Si anode by first principle calculations within the framework of the density functional theory. The results reveal that the volume change of Si host after Li-intercalation is 269.3%. Besides, the Si host shows metallic properties with the Fermi level crossing the partial-occupied bands after Li intercalation and the chemical bands of Li-Si are found to be polar covalence with some ionicity caused by the partial electron transfer from Li to Si atoms. Further, the deterioration factor of Si anode is analyzed theoretically to be the flaking of active Si off the current collector, which is in agreement with the experimental knowledge. The average intercalation voltage is also calculated to be 0.304 V which is close to the experimental value 0.1-0.2 V. Moreover, the results demonstrate that the theoretical quantum computations could be a meaningful tool in the research field of Si-based anode. (c) 2008 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据