Dead lithium phase investigation of Sn-Zn alloy as anode materials for lithium ion battery |
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Authors: | ZhaoWen Huang SheJun Hu XianHua Hou Qiang Ru HongWen Yu LingZhi Zhao WeiShan Li |
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Institution: | (1) School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou, 510006, China;(2) Department of Mathematics and Physics, Wuyi University, Jiangmen, 529020, China;(3) Key Lab of Electrochemical Technology on Energy Storage and Power Generation in Guangdong Universities, Guangzhou, 510006, China |
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Abstract: | In this work, based on First-principle plane wave pseudo-potential method, we have carried out an in-depth study on the possible
dead lithium phase of Sn-Zn alloy as anode materials for lithium ion batteries. Through investigation, we found that the phases
LixSn4Zn4(x = 2, 4, 6, 8) contributed to reversible capacity, while the phases LixSn4Zn8−(x−4)(x = 4.74, 7.72) led to capacity loss due to high formation energy, namely, they were the dead lithium phases during the charge/discharge
process. And we come up with a new idea that stable lithium alloy phase with high lithiation formation energy (dead lithium
phase) can also result in high loss of active lithium ion, besides the traditional expression that the formation of solid
electrolyte interface film leads to high capacity loss.
Supported by the National Natural Science Foundation of China (Grant No. 50771046), Natural Science Foundation of Guangdong
Province (Grant No. 05200534), Key Projects of Guangdong Province and Guangzhou City (Grant Nos. 2006A10704003 and 2006Z3-D2031)
and China Postdoctoral Science Foundation (Project No. 20080440764) |
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Keywords: | dead lithium phase Sn-Zn alloy first-principle formation energy |
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