First-principle study of interphase Ni3Sn in Sn-Ni alloy for anode of lithium ion battery

摘要：

The mechanism of Li insertion into interphase Ni3Sn in Ni-Sn alloy for the anode of lithium ion battery is investigated by means of the first-principle plane-wave pseudopotential. Compared with other phases, it is found that the Ni3Sn has larger relative expansion ratio and lower electrochemical potential, with its specific plateaus voltage around 0.3eV when lithium atoms are filled in all octahedral interstitial sites, and the relative expansion ratio increasing dramatically when the lithiated phase transits from octahedral interstitial sites to tetrahedral interstitial sites. So this phase is a devastating phase for whole alloy electrode materials.

关键词： Sn-Ni alloy first-principle electronic structure lithium ion battery

作者: Hou Xian-Hua Hu She-Jun Li Wei-Shan Ru Qiang Zhao Ling-Zhi Yu Hong-Wen Huang Zhao-Wen

作者单位: School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 Department of Chemistry, South China Normal University, Guangzhou 510006, China

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 771-784

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）