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Interfacial design of cathode materials in lithium-sulfur batteries via an integrated computational approach

PUBLISHED June 30, 2023 (DOI: https://doi.org/10.54985/peeref.2306p5508247)



Yuxiao Lin1 , Xinsheng Zhao1 , Yue Qi2
  1. Jiangsu Normal University
  2. Brown University

Conference / event

4th International Conference on Energy Storage Materials, April 2023 (Shenzhen, China)

Poster summary

Mitigating the Li-polysulfide (Li-PS) shuttle problem and reducing the loss of cell-level energy density caused by carbon matrix and excessive electrolyte are two challenges faced by the development of Li-S batteries. Using an integrated computational approach, we successfully designed high performance Li-S batteries from the perspective of interfaces: a. Starting from the cathode-electrolyte interphase, we clarified that the origin of Li-PS generation came from the solvation status. We then proposed that the Li-PS shuttle could be mitigated by utilizing the synergetic effect of the salt concentration in electrolyte and the pore-size in carbon matrix. We further quantified the optimum pore-size and the corresponding synthesis conditions in carbon-nanotube-encapsulated-sulfur cathode. b. Starting from the carbon-sulfur interphase in the cathode, we qualitatively demonstrated the impact of cathodic porosity on the energy density of Li-S batteries. The derived multi-scale model could further quantitatively predict the discharge curves of Li-S batteries with varying cathodic porosity.


Li-S battery, Pore and interface structure, Li-polysulfide shuttle, Energy density, Solvation structure, Integrated computational approach

Research areas

Nanoengineering, Material Sciences, Energy Engineering, Physics, Chemistry


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Supplemental files

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Additional information

Competing interests
No competing interests were disclosed.
Data availability statement
The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.
Creative Commons license
Copyright © 2023 Lin et al. This is an open access work distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Lin, Y., Zhao, X., Qi, Y. Interfacial design of cathode materials in lithium-sulfur batteries via an integrated computational approach [not peer reviewed]. Peeref 2023 (poster).
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