MnSb₂S₄ Monolayer as an Anode Material for Metal-Ion Batteries

Journal Article · 12 April 2018 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.7b05311 · OSTI ID:1543608

Zhang, Zizhong  ^[1]; Zhang, Yongfan  ^[1]; Li, Yi  ^[1]; Lin, Jing  ^[1]; Truhlar, Donald G.  ^[2]; Huang, Shuping  ^[3]

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1. Fuzhou Univ., Fuzhou, Fujian (China). College of Chemistry
2. Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Inst.
3. Fuzhou Univ., Fuzhou, Fujian (China). College of Chemistry; Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Inst.; Fujian Provincial Key Lab. of Theoretical and Computational Chemistry, Fujian (China)

Here, 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.

• Research Organization: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: National Natural Science Foundation of China (NSFC); Natural Science Foundation of Fujian Province; US Air Force Office of Scientific Research (AFOSR); USDOE
• Grant/Contract Number: AC05-76RL01830
• OSTI ID: 1543608
• Report Number(s): PNNL-SA-162673
• Journal Information: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 10 Vol. 30; ISSN 0897-4756
• Publisher: American Chemical Society (ACS)Copyright Statement
• Country of Publication: United States
• Language: English