Evaluating silicene as a potential cathode host to immobilize polysulfides in lithium–sulfur batteries

Liu, Zhixiao; Balbuena, Perla B.; Mukherjee, Partha P.

doi:10.1080/00958972.2016.1184265

Evaluating silicene as a potential cathode host to immobilize polysulfides in lithium–sulfur batteries

Journal Article · Fri May 27 00:00:00 EDT 2016 · Journal of Coordination Chemistry

DOI:https://doi.org/10.1080/00958972.2016.1184265· OSTI ID:1430275

Liu, Zhixiao ^[1]; Balbuena, Perla B. ^[2]; Mukherjee, Partha P. ^[3]

Texas A & M Univ., College Station, TX (United States). Dept. of Mechanical Engineering; Texas A&M University
Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering
Texas A & M Univ., College Station, TX (United States). Dept. of Mechanical Engineering

The internal shuttle effect caused by polysulfides dissolution and migration negatively impacts lithium–sulfur battery performance. In this paper, a mesoscale simulation strategy, which involves atomistic calculation and coarse-grained molecular modeling, is employed to evaluate silicene as a potential cathode host material to immobilize polysulfides. Adsorption energies of insoluble polysulfides (Li₂S_x with x =1, 2) and soluble polysulfide Li₂S₄ on pristine and doped silicene sheets are calculated. Results show that the adsorption is thermodynamically favorable and N-doped silicene is helpful in trapping intermediate discharge products, Li₂S₂ and Li₂S₄. The dissociation and reduction of long-chain polysulfides to short-chain polysulfides are observed. Electronic structure analysis shows that Li₂S_x molecules interact with silicene via strong chemical bonds. The atomistic structure evolution of Li₂S layer formation on silicene is also investigated in this study. It is found that Li₂S (110) layer forms first, and then, it is converted to Li₂S (111) layer by introducing more Li₂S molecules to the substrate. Li₂S (111)/silicene interfacial structure is thermodynamically stable, and the interaction is dominated by Li–Si bonds. A coarse-grained model is developed to study and compare the growth of Li₂S on silicene and graphene. Lastly, Li₂S-induced surface coverage is faster on silicene than on graphene, which indicates that a silicene-based cathode host will experience more acute surface passivation, which will adversely affect cathode performance.

View Accepted Manuscript (DOE)

Research Organization:: Purdue Univ., West Lafayette, IN (United States); Texas A&M Engineering Experiment Station, College Station, TX (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)

Grant/Contract Number:: EE0006832

OSTI ID:: 1430275

Journal Information:: Journal of Coordination Chemistry, Journal Name: Journal of Coordination Chemistry Journal Issue: 11-13 Vol. 69; ISSN 0095-8972

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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25 ENERGY STORAGE
36 MATERIALS SCIENCE
Lithium-sulfur battery
internal shuttle effect
polysulfide retention
silicene
surface passivation

Evaluating silicene as a potential cathode host to immobilize polysulfides in lithium–sulfur batteries

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Cited By (7)

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