MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries

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

Research output: Contribution to journalArticlepeer-review

69 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 languageEnglish (US)
Pages (from-to)3208-3214
Number of pages7
JournalChemistry of Materials
Volume30
Issue number10
DOIs
StatePublished - May 22 2018

Bibliographical note

Publisher Copyright:
© 2018 American Chemical Society.

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