Investigation of lithium insertion in anode material NiSi2 for lithium-ion batteries
The mechanism of Li insertion into anode material NiSi2 for lithium-ion batteries is investigated by first-principle based on the density functional theory.The results reveal that the most possible reaction pathway during the process of Li insertion into NiSi2 is: 12/7Li++12/7e NiSi2+ 1/7Li12Si7 NiSi,13/8Li++13/8e NiSi+ 1/8Li13Si4 1/2δ-Ni2Si , δ-Ni2Si Ni2Si(anti-fluoritestructure) , Li++e Ni2Si+ LiNi2Si.Ni atoms can greatly buffer the volume effect, which benefits cycling performance.Li atoms can easily insert into and extract out of the anti-fluorite structured Ni2Si (Ni8Si4) due to the medium Li intercalation formation energy that the average value is around 0.76eV.The result of energy band structure shows that the LixNi8Si4 phases present good metallic character.
Lithium-ion batteries Anode material Ni-Si alloy First-principles
Jing Ding Zhaohui Long Xibo Li Fucheng Yin
School of Materials Science and Engineering, Xiangtan University, Xiangtan, Hunan, 411105, China
国内会议
桂林
英文
262-265
2015-11-03（万方平台首次上网日期，不代表论文的发表时间）