MnSb₂S₄ Monolayer as an Anode\nMaterial for Metal-Ion Batteries

Abstract

We present density\nfunctional calculations showing that monolayer\nMnSb₂S₄ is promising as an anode material for\nLi-, Na-, and Mg-ion batteries, and that the adsorption of Zn or Al\natoms on the surface of MnSb₂S₄ monolayer is\nnot energetically favorable. The calculations show electron transfer\nfrom Li, Na, or Mg to the empty orbitals of nearby Sb and S atoms.\nThe calculations indicate that an adsorption mechanism is followed\nby a conversion mechanism during charging, and the storage capacities\ncan reach as high as 879 mA h/g for Li, Na, and Mg. The most favorable\ndiffusion path for Li, Na, and Mg on the surface of MnSb₂S₄ monolayer is along the <i>b</i> direction;\nthe lowest diffusion barriers for one Li, Na, and Mg are 0.18, 0.10,\n0.32 eV, respectively. Good charge–discharge rates can be expected\nfor the MnSb₂S₄ monolayer when it is used as\nan electrode for Li-, Na-, and Mg-ion batteries.