Comparison of tetragonal and cubic tin as anode for Mg ion batteries.
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.
School of Physical Electronics, University of Electronic Science and Technology of China , Chengdu, Sichuan 610054, P. R. China.
Zhiguo
Z
Wang
Qiulei
Q
Su
Jianjian
J
Shi
Huiqiu
H
Deng
G Q
GQ
Yin
J
J
Guan
M P
MP
Wu
Y L
YL
Zhou
H L
HL
Lou
Y Q
YQ
Fu