Energy Storage Science and Technology ›› 2017, Vol. 6 ›› Issue (3): 500-521.doi: 10.12028/j.issn.2095-4239.2017.0031

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Review on the applications of first-principles calculation in lithium-sulfur batteries

CHEN Xiang1, HOU Tingzheng1,2, PENG Hongjie1, CHENG Xinbing1, HUANG Jiaqi3, ZHANG Qiang1   

  1. 1Beijing Key Laboratory of Green Chemical Reaction Engineering and Technology, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China; 2Department of Materials Science and Engineering, University of California Berkeley, Berkeley 94720, California, United States; 3Advanced Research Institute for Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China
  • Received:2017-03-27 Revised:2017-04-14 Online:2017-05-01 Published:2017-05-01

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Abstract:

Lithium-sulfur (Li-S) batteries are strongly considered as next-generation energy storage devices for its extremely high energy capacity compared with traditional lithium ion batteries (LIBs). However, several issues such as the shuttle of polysulfides, the instability of electrolyte, and the growth of lithium dendrites restrict their practical applications. The development of first-principles method has promoted the understanding of the key questions in Li-S batteries and their practical process. This paper reviews the applications of density functional theory, Hartree-Fock method, and ab initio molecular dynamics in Li-S batteries cathode, electrolyte, and anode. At last, a conclusion is draw and a perspective is present for first-principles calculation.

Key words: first-principles calculation, lithium-sulfur batteries, sulfur cathode, electrolyte, lithium anode