Influence of structure and atom sites on Sn-based anode materials for lithium ion batteries: a first-principle study
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- 作者：Zhaowen Huang (1)
Shejun Hu (1) (2)
Xianhua Hou (1)
Qiang Ru (1)
Lingzhi Zhao (3) - 关键词：Anode structure and atom sites ; Sn ; based anode material ; Lithium ion battery ; First ; principle study
- 刊名：Chinese Science Bulletin
- 出版年：2014
- 出版时间：May 2014
- 年：2014
- 卷：59
- 期：13
- 页码：1459-1467
- 全文大小：1,386 KB
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Shejun Hu (1) (2)
Xianhua Hou (1)
Qiang Ru (1)
Lingzhi Zhao (3)
1. Laboratory of Quantum Engineering and Quantum Materials, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou, 510006, China
2. Engineering Research Center of Materials and Technology for Electrochemical Energy Storage, Ministry of Education, Guangzhou, 510006, China
3. Laboratory of Nanophotonic Functional Materials and Devices, Institute of Opto-Electronic Materials and Technology, South China Normal University, Guangzhou, 510631, China - ISSN：1861-9541
文摘
To understand the influence of structure and atom sites on the electrochemical properties of Sn-based anode materials, the lithium intercalation–deintercalation mechanisms into SnNi2Cu and SnNiCu2 phases were studied using the first-principle plane wave pseudo-potential method. Calculation results showed that both SnNi2Cu and SnNiCu2 were unsuitable anode materials for lithium ion batteries. The Sn-based anode structure related to the number of interstitial sites, theoretical specific capacity, and volume expansion ratio. Different atom sites led to different forces at interstitial sites, resulting in variations in formation energy, density of states, and hybrid orbital types. In order to validate the calculated model, the SnNi2Cu alloy anode material was synthesized through a chemical reduction-codeposition approach. Experimental results proved that the theoretical design was reasonable. Consequently, when selecting Sn-based alloy anodes, attention should be paid to maximizing the number of interstitial sites and distributing atoms reasonably to minimize forces at these sites and facilitate the intercalation and deintercalation of lithium ion.