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.
Bibliographical noteFunding Information:
S.H. and Z.Z. acknowledge financial support from the National Natural Science Foundation of China (21703036 and 21673042, respectively). Y.L. acknowledges financial support from the Natural Science Foundation of Fujian Province (2017J01409). Computations were performed using resources of (1) the Molecular Science Computing Facility in the William R. Wiley Environmental Molecular Sciences Laboratory of Pacific Northwest National Laboratory sponsored by the U.S. Department of Energy, (2) Minnesota Supercomputing Institute, and (3) the National Energy Research Scientific Computing Center. D.G.T. acknowledges Air Force Office of Scientific Research Grant FA9550-16-1-0134.