First-principles calculations and experimental studies of Sn-Zn alloys as negative electrode materials for lithium-ion batteries
来源期刊：Rare Metals2011年第2期
论文作者：RU Qiang,PENG Wei,ZHANG Zhiwen,HU Shejun,and LI Yanling Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou ,China
文章页码：160 - 165
摘 要：The physical characters and electrochemical properties of various phases in a Sn-Zn electrode,such as formation energy,plateau potential,specific capacity,as well as volume expansion,were calculated by the first-principles plane-wave pseudo-potential method based on the density functional theory.Sn-Zn films were also deposited on copper foils by an electroless plating technique.The actual composition and chemical characters were explored by scanning electron microscopy （SEM）,X-ray diffraction （XRD）,plasma atomic emission spectrometry （ICP）,and constant current charge/discharge measurements （CC）.The results show that separation phases with tin and zinc including a small quantity of Cu6Sn5 phase were obtained,the initial lithium insertion capacity of the Sn-Zn film was 661 mAh/g,and obvious potential plateaus of about 0.4 V and 0.7 V were displayed,which is in accordance with the results of theoretical calculations.The capacity of the Sn-Zn film decreased seriously with the increase of cycle number.
摘要：The physical characters and electrochemical properties of various phases in a Sn-Zn electrode,such as formation energy,plateau potential,specific capacity,as well as volume expansion,were calculated by the first-principles plane-wave pseudo-potential method based on the density functional theory.Sn-Zn films were also deposited on copper foils by an electroless plating technique.The actual composition and chemical characters were explored by scanning electron microscopy （SEM）,X-ray diffraction （XRD）,plasma atomic emission spectrometry （ICP）,and constant current charge/discharge measurements （CC）.The results show that separation phases with tin and zinc including a small quantity of Cu6Sn5 phase were obtained,the initial lithium insertion capacity of the Sn-Zn film was 661 mAh/g,and obvious potential plateaus of about 0.4 V and 0.7 V were displayed,which is in accordance with the results of theoretical calculations.The capacity of the Sn-Zn film decreased seriously with the increase of cycle number.
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