MnSb₂S₄ Monolayer as an Anode Material for Metal-Ion Batteries

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.