Based on First-principle plane wave pseudo-potential method, we have carried out an in-dept study on the lithium intercalation mechanism of Sn-Zn alloy as anode materials for lithium ion batteries. All of the calculation were carried out under material studio 4.1. Through investigation, we found that Lithium intercalating into Sn-Zn alloy react into separated phases made up of Li-Sn phases and Li-Zn phases. The Li5Sn2 phase and LiZn phase contribute to cycle performance, while Li13Sn5 phase and Li2Sn2 phase lead to irreversible capacity loss due to high formation energy and high volume expansion. And we found that the first-principle investigation method is of far-reaching significance in synthesizing new commercial anode materials with high capacity and good cycle performance.
Sn-Zn alloy first-principle Lithium ion battery
Huang ZhaoWen Hu SheJun Hou XianHua Li WeiShan Yu HongWen Zhao Ling Zhi
School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 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 School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 Department of Chemistry, South China Normal University,Guangzhou 510006, China