中南大学学报（自然科学版）2018，Vol.49Issue(2)：323-329,7.DOI:10.11817/j.issn.1672-7207.2018.02.009
锂离子电池负极材料NiSi2嵌锂性质的第一性原理研究
First-principle study of Li-insertion properties of NiSi2 as anode materials for lithium-ion batteries
摘要
Abstract
First-principle calculation based on the density functional theory was employed to investigate the reaction pathway of NiSi2 with Li. Li-intercalation formation energy, specific capacity and volume expansion ratio of NiSi2 as well as its lithiated products were calculated. Then, the energy band structure, density of states and deformation charge density of LixNi8Si4 (x=0, 1, 4) phases were discussed to study their electronic structures. The results show that the most possible reaction pathway for Li-insertion into NiSi2 is as follows: firstly, Li reacts with NiSi2 to form Li12Si7 and NiSi, then Li reacts with NiSi to produce Li13Si4 andδ-Ni2Si, and finally ternary compound LiNi2Si is formed by further lithiation ofδ-Ni2Si. LixNi8Si4 reveals metallic feature, and there exists strong covalent bond between Ni and Si. Moreover, the strong Ni-Si covalent bond can provide a stable framework during Li intercalation process, which benefits the cyclic stability.关键词
锂离子电池/负极材料/Ni-Si合金/第一性原理Key words
lithium-ion batteries/anode material/Ni-Si alloys/first-principle分类
矿业与冶金引用本文复制引用
龙朝辉,丁静,邓博华,龚晋,李小波,尹付成..锂离子电池负极材料NiSi2嵌锂性质的第一性原理研究[J].中南大学学报（自然科学版）,2018,49(2):323-329,7.基金项目
国家自然科学基金资助项目(51201146) （51201146）
湖南省教育厅优秀青年教师基金资助项目(15B230)(Project(51201146) supported by the National Natural Science Foundation of China （15B230）
Project(15B230) supported by Science Foundation for the Excellent Youth Scholars of Educational Commission of Hunan Province) （15B230）
