skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: MnSb 2S 4 Monolayer as an Anode Material for Metal-Ion Batteries

Abstract

We present density functional calculations showing that monolayer MnSb 2S 4 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 MnSb 2S 4 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 MnSb 2S 4 monolayer when it is used as an electrode for Li-, Na-, and Mg-ion batteries.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Fuzhou Univ., Fuzhou, Fujian (China). College of Chemistry
  2. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States
  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)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1543608
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

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. doi: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. doi: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 = {2018},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

Save / Share: