MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries

Zizhong Zhang; Yongfan Zhang; Yi Li; Jing Lin; Donald G. Truhlar; Shuping Huang

doi:10.1021/acs.chemmater.7b05311

MnSb₂S₄ Monolayer as an Anode Material for Metal-Ion Batteries

Zizhong Zhang, Yongfan Zhang, Yi Li, Jing Lin, Donald G. Truhlar, Shuping Huang

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

85 Scopus citations

Abstract

We present density functional calculations showing that monolayer MnSb₂S₄ is promising as an anode material for Li-, Na-, and Mg-ion batteries, and that the adsorption of Zn or Al atoms on the surface of MnSb₂S₄ monolayer is not energetically favorable. The calculations show electron transfer from Li, Na, or Mg to the empty orbitals of nearby Sb and S atoms. The calculations indicate that an adsorption mechanism is followed by a conversion mechanism during charging, and the storage capacities can reach as high as 879 mA h/g for Li, Na, and Mg. The most favorable diffusion path for Li, Na, and Mg on the surface of MnSb₂S₄ monolayer is along the b direction; the lowest diffusion barriers for one Li, Na, and Mg are 0.18, 0.10, 0.32 eV, respectively. Good charge-discharge rates can be expected for the MnSb₂S₄ monolayer when it is used as an electrode for Li-, Na-, and Mg-ion batteries.

Original language	English (US)
Pages (from-to)	3208-3214
Number of pages	7
Journal	Chemistry of Materials
Volume	30
Issue number	10
DOIs	https://doi.org/10.1021/acs.chemmater.7b05311
State	Published - May 22 2018

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© 2018 American Chemical Society.

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title = "MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries",

abstract = "We present density functional calculations showing that monolayer MnSb2S4 is promising as an anode material for Li-, Na-, and Mg-ion batteries, and that the adsorption of Zn or Al atoms on the surface of MnSb2S4 monolayer is not energetically favorable. The calculations show electron transfer from Li, Na, or Mg to the empty orbitals of nearby Sb and S atoms. The calculations indicate that an adsorption mechanism is followed by a conversion mechanism during charging, and the storage capacities can reach as high as 879 mA h/g for Li, Na, and Mg. The most favorable diffusion path for Li, Na, and Mg on the surface of MnSb2S4 monolayer is along the b direction; the lowest diffusion barriers for one Li, Na, and Mg are 0.18, 0.10, 0.32 eV, respectively. Good charge-discharge rates can be expected for the MnSb2S4 monolayer when it is used as an electrode for Li-, Na-, and Mg-ion batteries.",

author = "Zizhong Zhang and Yongfan Zhang and Yi Li and Jing Lin and Truhlar, \{Donald G.\} and Shuping Huang",

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year = "2018",

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doi = "10.1021/acs.chemmater.7b05311",

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TY - JOUR

T1 - MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries

AU - Zhang, Zizhong

AU - Zhang, Yongfan

AU - Li, Yi

AU - Lin, Jing

AU - Truhlar, Donald G.

AU - Huang, Shuping

PY - 2018/5/22

Y1 - 2018/5/22

N2 - We present density functional calculations showing that monolayer MnSb2S4 is promising as an anode material for Li-, Na-, and Mg-ion batteries, and that the adsorption of Zn or Al atoms on the surface of MnSb2S4 monolayer is not energetically favorable. The calculations show electron transfer from Li, Na, or Mg to the empty orbitals of nearby Sb and S atoms. The calculations indicate that an adsorption mechanism is followed by a conversion mechanism during charging, and the storage capacities can reach as high as 879 mA h/g for Li, Na, and Mg. The most favorable diffusion path for Li, Na, and Mg on the surface of MnSb2S4 monolayer is along the b direction; the lowest diffusion barriers for one Li, Na, and Mg are 0.18, 0.10, 0.32 eV, respectively. Good charge-discharge rates can be expected for the MnSb2S4 monolayer when it is used as an electrode for Li-, Na-, and Mg-ion batteries.

AB - We present density functional calculations showing that monolayer MnSb2S4 is promising as an anode material for Li-, Na-, and Mg-ion batteries, and that the adsorption of Zn or Al atoms on the surface of MnSb2S4 monolayer is not energetically favorable. The calculations show electron transfer from Li, Na, or Mg to the empty orbitals of nearby Sb and S atoms. The calculations indicate that an adsorption mechanism is followed by a conversion mechanism during charging, and the storage capacities can reach as high as 879 mA h/g for Li, Na, and Mg. The most favorable diffusion path for Li, Na, and Mg on the surface of MnSb2S4 monolayer is along the b direction; the lowest diffusion barriers for one Li, Na, and Mg are 0.18, 0.10, 0.32 eV, respectively. Good charge-discharge rates can be expected for the MnSb2S4 monolayer when it is used as an electrode for Li-, Na-, and Mg-ion batteries.

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