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

doi:10.1021/am500554y

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 journal › Article › peer-review

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Abstract

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 language	English
Pages (from-to)	6786-6789
Journal	ACS applied materials & interfaces
Volume	6
Issue number	9
DOIs	https://doi.org/10.1021/am500554y
Publication status	Published - 2014

Keywords

Mg ion batteries
anode materials
density functional theory
tin
diffusion batteries
Mg−Mg interaction

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10.1021/am500554y

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title = "Comparison of Tetragonal and Cubic Tin as Anode for Mg Ion Batteries",

abstract = "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.",

keywords = "Mg ion batteries, anode materials, density functional theory, tin, diffusion batteries, Mg−Mg interaction",

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

year = "2014",

doi = "10.1021/am500554y",

language = "English",

volume = "6",

pages = "6786--6789",

journal = "ACS applied materials & interfaces",

issn = "1944-8244",

publisher = "American Chemical Society",

number = "9",

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TY - JOUR

T1 - Comparison of Tetragonal and Cubic Tin as Anode for Mg Ion Batteries

AU - Wang, Zhiguo

AU - Su, Qiulei

AU - Shi, Jianjian

AU - Deng, Huiqiu

AU - Yin, Guangqiang

AU - Guan, Jian

AU - Wu, M. P.

AU - Zhou, Y. L.

AU - Lou, H. L.

AU - Fu, Yong Qing

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

KW - Mg ion batteries

KW - anode materials

KW - density functional theory

KW - tin

KW - diffusion batteries

KW - Mg−Mg interaction

U2 - 10.1021/am500554y

DO - 10.1021/am500554y

M3 - Article

SN - 1944-8244

SN - 1944-8252

VL - 6

SP - 6786

EP - 6789

JO - ACS applied materials & interfaces

JF - ACS applied materials & interfaces

IS - 9

ER -

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

Abstract

Keywords

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