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

Zhiguo Wang, Qiulei Su, Jianjian Shi, Huiqiu Deng, Guangqiang Yin, Jian Guan, M. P. Wu, Y. L. Zhou, H. L. Lou, Yong Qing Fu

Research output: Contribution to journalArticlepeer-review

59 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)6786-6789
JournalACS applied materials & interfaces
Issue number9
Publication statusPublished - 2014


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