锂离子电池负极材料NiSi2嵌锂性质的第一性原理研究OA北大核心CSCDCSTPCD
First-principle study of Li-insertion properties of NiSi2 as anode materials for lithium-ion batteries
采用基于密度泛函理论的第一性原理方法研究锂离子电池负极材料NiSi2的嵌锂路径.首先计算Li嵌入NiSi2各反应的嵌锂形成能、理论质量比容量和体积膨胀率,然后研究LixNi8Si4(x=0,1,4)的电子结构,计算其能带结构、态密度和差分电荷密度.研究结果表明:Li嵌入NiSi2最有可能的3步反应路径为12Li++12e-+7NiSi2→Li12Si7+7NiSi,13Li++13e-+8NiSi→Li13Si4+4δ-Ni2Si和Li++e-+…查看全部>>
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…查看全部>>
龙朝辉;丁静;邓博华;龚晋;李小波;尹付成
湘潭大学材料设计及制备技术湖南省重点实验室,湖南湘潭,411105湘潭大学材料科学与工程学院,湖南湘潭,411105湘潭大学装备用关键薄膜材料及应用湖南省国防科技重点实验室,湖南湘潭,411105湘潭大学材料设计及制备技术湖南省重点实验室,湖南湘潭,411105湘潭大学材料科学与工程学院,湖南湘潭,411105湘潭大学装备用关键薄膜材料及应用湖南省国防科技重点实验室,湖南湘潭,411105
矿业与冶金
锂离子电池负极材料Ni-Si合金第一性原理
lithium-ion batteriesanode materialNi-Si alloysfirst-principle
《中南大学学报（自然科学版）》 2018 (2)
锂离子电池用Si-M(M=Zr, Ni)合金负极材料嵌锂过程的相图热力学研究
323-329,7
国家自然科学基金资助项目(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 Project(15B230) supported by Science Foundation for the Excellent Youth Scholars of Educational Commission of Hunan Province)
评论