MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries
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.
- Authors:
-
[1];
[1];
[1];
[1];
[2];
[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.
- 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)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Org.:
- USDOE; National Natural Science Foundation of China (NSFC); Natural Science Foundation of Fujian Province; US Air Force Office of Scientific Research (AFOSR)
- OSTI Identifier:
- 1543608
- Alternate Identifier(s):
- OSTI ID: 1909821
- Report Number(s):
- PNNL-SA-162673
Journal ID: ISSN 0897-4756
- Grant/Contract Number:
- FA9550-16-1-0134; AC05-76RL01830
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 30; Journal Issue: 10; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE; Chemistry; Materials Science; Adsorption; Diffusion; Metals; Monolayers; Transition metals
Citation Formats
Zhang, Zizhong, Zhang, Yongfan, Li, Yi, Lin, Jing, Truhlar, Donald G., and Huang, Shuping. MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries. United States: N. p., 2018.
Web. doi:10.1021/acs.chemmater.7b05311.
Zhang, Zizhong, Zhang, Yongfan, Li, Yi, Lin, Jing, Truhlar, Donald G., & Huang, Shuping. MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries. United States. https://doi.org/10.1021/acs.chemmater.7b05311
Zhang, Zizhong, Zhang, Yongfan, Li, Yi, Lin, Jing, Truhlar, Donald G., and Huang, Shuping. Fri .
"MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries". United States. https://doi.org/10.1021/acs.chemmater.7b05311. https://www.osti.gov/servlets/purl/1543608.
@article{osti_1543608,
title = {MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries},
author = {Zhang, Zizhong and Zhang, Yongfan and Li, Yi and Lin, Jing and Truhlar, Donald G. and Huang, Shuping},
abstractNote = {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.},
doi = {10.1021/acs.chemmater.7b05311},
journal = {Chemistry of Materials},
number = 10,
volume = 30,
place = {United States},
year = {Fri Apr 13 00:00:00 EDT 2018},
month = {Fri Apr 13 00:00:00 EDT 2018}
}
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