First-principle study on phase Al0.8Ni3Sn0.2 in Sn-Ni-Al alloy as anode for lithium ion battery

doi:10.1088/1674-1056/19/11/117101

中国物理B ›› 2010, Vol. 19 ›› Issue (11): 117101-117102.doi: 10.1088/1674-1056/19/11/117101

First-principle study on phase Al_0.8Ni₃Sn_0.2 in Sn-Ni-Al alloy as anode for lithium ion battery

赵灵智¹, 李伟善¹, 黄钊文², 胡社军², 侯贤华², 汝强², 张志文²

(1)Key Laboratory of Electrochemical Technology on Energy Storage and Power Generation of Guangdong Higher Education Institutes, South China Normal University, Guangzhou 510006, China; (2)School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China

收稿日期:2009-01-04 修回日期:2010-06-18 出版日期:2010-11-15 发布日期:2010-11-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 50771046), China Postdoctoral Science Foundation (Grant No. 20080440764), and Guangdong Province Natural Science Foundation (Grant No. 9451063101002082).

First-principle study on phase Al_0.8Ni₃Sn_0.2 in Sn-Ni-Al alloy as anode for lithium ion battery

Huang Zhao-Wen(黄钊文)^a), Hu She-Jun(胡社军)^a)^†, Hou Xian-Hua(侯贤华)^a), Zhao Ling-Zhi(赵灵智)^b), Ru Qiang(汝强)^a),Li Wei-Shan(李伟善)^b), and Zhang Zhi-Wen(张志文)^a)

^a School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China; ^b Key Laboratory of Electrochemical Technology on Energy Storage and Power Generation of Guangdong Higher Education Institutes, South China Normal University, Guangzhou 510006, China

Received:2009-01-04 Revised:2010-06-18 Online:2010-11-15 Published:2010-11-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 50771046), China Postdoctoral Science Foundation (Grant No. 20080440764), and Guangdong Province Natural Science Foundation (Grant No. 9451063101002082).

摘要/Abstract

摘要： The mechanism of lithium intercalation/deintercalation for phase Al_0.8Ni₃Sn_0.2 as anode material used in lithium ion battery was studied carefully based on the first-principle plane wave pseudo-potential method. The calculated results indicated that Sn--Ni--Al alloy had high theoretical capacity when used as anode material, however, there was high initial irreversible capacity loss because of the large volume expansion. Therefore the technological parameters during preparing the Sn-Ni-Al anode should be controlled strictly to make the content of Al_0.8Ni₃Sn_0.2 phase as low as possible and to make the anode consist of promising Sn--Ni and Al--Ni phases. For comparison, an experiment based on magnetron sputtering was done. The result showed that the calculation is in good agreement with the experiment. We found that the first-principle investigation method is of far-reaching significance in synthesising new commercial anode materials with high capacity and good cycle performance.

Abstract: The mechanism of lithium intercalation/deintercalation for phase Al_0.8Ni₃Sn_0.2 as anode material used in lithium ion battery was studied carefully based on the first-principle plane wave pseudo-potential method. The calculated results indicated that Sn–Ni–Al alloy had high theoretical capacity when used as anode material, however, there was high initial irreversible capacity loss because of the large volume expansion. Therefore the technological parameters during preparing the Sn–Ni–Al anode should be controlled strictly to make the content of Al_0.8Ni₃Sn_0.2 phase as low as possible and to make the anode consist of promising Sn–Ni and Al–Ni phases. For comparison, an experiment based on magnetron sputtering was done. The result showed that the calculation is in good agreement with the experiment. We found that the first-principle investigation method is of far-reaching significance in synthesising new commercial anode materials with high capacity and good cycle performance.

Key words: Sn–Ni–Al alloy, first-principle, lithium ion battery

中图分类号: (Electrodes)

82.45.Fk

82.47.Aa (Lithium-ion batteries)

黄钊文, 胡社军, 侯贤华, 赵灵智, 汝强, 李伟善, 张志文. First-principle study on phase Al_0.8Ni₃Sn_0.2 in Sn-Ni-Al alloy as anode for lithium ion battery[J]. 中国物理B, 2010, 19(11): 117101-117102.

Huang Zhao-Wen(黄钊文), Hu She-Jun(胡社军), Hou Xian-Hua(侯贤华), Zhao Ling-Zhi(赵灵智), Ru Qiang(汝强),Li Wei-Shan(李伟善), and Zhang Zhi-Wen(张志文). First-principle study on phase Al_0.8Ni₃Sn_0.2 in Sn-Ni-Al alloy as anode for lithium ion battery[J]. Chin. Phys. B, 2010, 19(11): 117101-117102.

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First-principle study on phase Al_0.8Ni₃Sn_0.2 in Sn-Ni-Al alloy as anode for lithium ion battery

First-principle study on phase Al_0.8Ni₃Sn_0.2 in Sn-Ni-Al alloy as anode for lithium ion battery

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