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First-principles calculations and experimental studies of Sn-Zn alloys as negative electrode materials for lithium-ion batteries

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Rare Metals 2011年第2期30卷 160-165页

作者： ru qiang peng wei zhang zhiwen hu shejun li yanling Laboratory of Quantum Information Technology School of Physics and Telecommunication Engineering South China Normal University Guangzhou 510006 China

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.

关键词： lithium batteries electrochemical electrodes tin alloys first-principles calculations

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Study of lithium storage properties of the Sn-Ni alloys prepared by magnetic sputtering technology

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Acta Metallurgica Sinica(English Letters) 2010年第5期23卷 363-369页

作者： Xianhua HOU shejun hu wei peng zhiwen zhang qiang ru School of Physics and Telecommunication Engineering South China Normal University Guangzhou 510006 China

Nano-level Sn-Ni alloy thin-film electrode materials prepared by magnetic sputtering technology are characterized with X-ray diffraction （XRD）, atom force microscopy （AFM） and scanning electron microscopy （SEM）. The charge/discharge and cyclic voltammograms （CV） of the films electrodes are tested by the battery testing system of high precision. The results indicate that the materials prepared by direct current （DC） and radio frequency （RF） methods differ greatly in their performance. Ni3Sn2 alloy phase constitutes the main components prepared by DC method, the particles on the surface are tiny and show steady cycling performance, the deficiency is that they have low initial efficiency and small discharge capacity of 72% and 108 mA·h/g, respectively. Contrary to the former, Ni3Sn4 alloy phase constitutes the main com- ponents prepared by RF method, the particles on the surface appear comparatively larger, their discharge capacity did not decline in the first 15 times, keeping above 500 mA·h/g, but began to decline after 15 times.

关键词： lithium ion battery Sn-Ni alloy Electrochemical property

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First-principle study on NiSn_(0.5)Ti_(0.5) phase as electrode materials for lithium ion battery

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Chinese Science Bulletin 2010年第27期55卷 3113-3117页

作者： ru qiang hu shejun zhang zhiwen peng wei HOU Xianhua huANG ZhaoWen Laboratory of Quantum Information Technology School of Physics and Telecommunication Engineering South China Normal University Guangzhu 510006 China Department of Mathematics and Physics Wuyi University Jiangmen 529020 China

The electronic structure and electrochemical parameters of ternary NiSn0.5Ti0.5 phase are investigated by plane-wave pseudopotential method of the *** interstitial sites are firstly filled with lithium atoms,and then the substitution for Ni sites *** results show that the Fermi level of lithium-intercalated phase goes up with the increasing lithium *** interactions of M-M covalent bonds (M=Ni,Sn,Ti) become weak,while li-M bonds are found to *** 0.5Ti0.5 phase is characterized with high theoretical capacity and low voltage of *** obvious volume effect from 77.15%to 189.94% would lead to the failure of the electrode material,and therefore the NiSn0.5Ti0.5 compound should be limited as low as possible in multi-element Sn-based alloy.

关键词：锂离子电池电极材料一阶锡基合金电化学参数第一性原理 TiAl基电子结构

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First-principle study on NiSn0.5Ti0.5 phase as electrode materials for lithium ion battery

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Science Bulletin 2010年第Z2期 3113-3117页

作者： ru qiang 1,hu shejun 2,zhang zhiwen 1,peng wei 1,HOU Xianhua 1 & huANG ZhaoWen 1 1Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006,China 2 Department of Mathematics and Physics,Wuyi University,Jiangmen 529020,China

关键词： Sn-Ni-Ti alloy first-principle lithium ion battery

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