FIRST-PRINCIPLES STUDY ON THE LI INTERCALATION IN CoN FOR ANODE MATERIALS OF LITHIUM ION BATTERY

摘要：

The mechanism of Li intercalation in CoN for anode materials of lithium ion battery has been investigated by first-principles calculations based on the density functional theory. The lithium intercalation formation energies per lithium atom were found to be between 1.03 and 1.94 eV. Lithium atoms are easier to fill the octahedral sites than tetrahedral sites due to the higher lithium intercalation formation energies. The lattice constant and ratio of volume for the lithiated and delithiated phases of CoN are also presented. The lattice constants were found to be between 4.25 A and 5.08 A and the expansion of the systems increase from 8.31% to 70.17% for various amount of Li intercalation. According to the density of states and valence electron density distribution maps of LixCoN, it is found that Li intercalation has an important effect on the electronic structure of CoN.

关键词： CoN first-principles intercalation electronic structure

作者: ZHENHUA YANG XIANYOU WANG LI LIU QUANQI CHEN XUPING SU

作者单位: School of Chemistry, Xiangtan University Key Laboratory of Materials Design and Preparation Technolo School of Chemistry, Xiangtan University Key Laboratory of Materials Design and Preparation Technolo

会议类型: 国际会议

会议名称: The 12th Asian Conference on Solid State Ionics(第十二届亚洲固态离子学会议暨第十五届中国固态离子学会议)

会议地点: 武汉

会议语种:英文

页码: 652-660

在线出版日期: 2010-05-02（万方平台首次上网日期，不代表论文的发表时间）