Insight on lithium polysulfide intermediates in a Li/S battery by density functional theory

Qi Liu; Daobin Mu; Borong Wu; Lei Wang; Liang Gai; Feng Wu

doi:10.1039/c7ra04673a

Insight on lithium polysulfide intermediates in a Li/S battery by density functional theory

Qi Liu, Daobin Mu^*, Borong Wu, Lei Wang, Liang Gai, Feng Wu

^*Corresponding author for this work

School of Material Science and Engineering

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

29 Citations (Scopus)

Abstract

Soluble lithium polysulfide intermediates dissolve and shuttle during the process of charge/discharge, leading to the rapid capacity decline of a Li-S battery. Density functional theory (DFT) computation is used to research the thermodynamic behavior of the polysulfides. The computation indicates that the stable molecular structures tend to be in a ring shape. This is helpful for cathode modification at a molecular level to fix the polysulfides.

Original language	English
Pages (from-to)	33373-33377
Number of pages	5
Journal	RSC Advances
Volume	7
Issue number	53
DOIs	https://doi.org/10.1039/c7ra04673a
Publication status	Published - 2017

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Liu, Q., Mu, D., Wu, B., Wang, L., Gai, L., & Wu, F. (2017). Insight on lithium polysulfide intermediates in a Li/S battery by density functional theory. RSC Advances, 7(53), 33373-33377. https://doi.org/10.1039/c7ra04673a

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abstract = "Soluble lithium polysulfide intermediates dissolve and shuttle during the process of charge/discharge, leading to the rapid capacity decline of a Li-S battery. Density functional theory (DFT) computation is used to research the thermodynamic behavior of the polysulfides. The computation indicates that the stable molecular structures tend to be in a ring shape. This is helpful for cathode modification at a molecular level to fix the polysulfides.",

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AU - Gai, Liang

AU - Wu, Feng

PY - 2017

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AB - Soluble lithium polysulfide intermediates dissolve and shuttle during the process of charge/discharge, leading to the rapid capacity decline of a Li-S battery. Density functional theory (DFT) computation is used to research the thermodynamic behavior of the polysulfides. The computation indicates that the stable molecular structures tend to be in a ring shape. This is helpful for cathode modification at a molecular level to fix the polysulfides.

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Insight on lithium polysulfide intermediates in a Li/S battery by density functional theory

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