First-principles calculations and experimental studies of Sn-Zn alloys as negative electrode materia

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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 den-sity 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 pla-teaus 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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