Comparison of Tetragonal and Cubic Tin as Anode for Mg Ion Batteries

Wang, Zhiguo, Su, Qiulei, Shi, Jianjian, Deng, Huiqiu, Yin, Guangqiang, Guan, Jian, Wu, M. P., Zhou, Y. L., Lou, H. L. and Fu, Yong Qing (2014) Comparison of Tetragonal and Cubic Tin as Anode for Mg Ion Batteries. ACS Applied Materials & Interfaces, 6 (9). pp. 6786-6789. ISSN 1944-8244

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Using first-principles calculation based on density functional theory, diffusion of Mg atom into α- and β-Sn was investigated. The diffusion barriers are 0.395 and 0.435 eV for an isolated Mg atom in the α- and β-Sn, respectively. However, the diffusion barriers of the Mg atom decrease in the α-Sn, whereas they increase in the β-Sn, when an additional Mg atom was inserted near the original diffusing Mg atom, which is mainly due to strong binding of Mg–Mg atoms in the β-Sn. Therefore, it is better to use the α-Sn, rather than the β-Sn, as an anode material for Mg ion batteries.

Item Type: Article
Uncontrolled Keywords: Mg ion batteries, anode materials, density functional theory, tin, diffusion batteries, Mg−Mg interaction
Subjects: F200 Materials Science
Department: Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering
Depositing User: Becky Skoyles
Date Deposited: 23 Mar 2015 14:24
Last Modified: 12 Oct 2019 19:08

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