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<p>A significant enhancement in the energy density of lithium–sulfur (Li–S) battery technology can be achieved through advanced theoretical modelling that incorporates electrochemical reactions, species transport in the electrolyte, and charge transfer within both solid and liquid phases. In this work, we developed a one-dimensional (1D) electrochemical model to investigate the detailed discharge behaviour of Li–S cells at various current rates. The model reveals that, during discharge slow Li⁺ transport leads to an increase in the solid-phase volume fraction due to Li<sub>₂</sub>S precipitation. Interestingly, the discharged cell demonstrates partial capacity recovery within a short resting period, attributed to dynamic species redistribution. Furthermore, cyclic voltammetry (CV) studies at multiple scan rates mathematically validated the kinetics of sulfur species during reduction and oxidation processes. Additionally, the incorporation of a PEDOT encapsulation layer is proposed to enhance conductivity. The resulting decrease in charge transfer resistance (R<sub>ct</sub>) promotes faster polysulfide redox reactions and facilitates improved electron transport to the sulphur active sites.</p> Graphical Abstract <p></p>

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Computational study of PEDOT/GO-S modified cathode for improved lithium sulfur battery

  • 期刊论文

  • 发表日期：

    2026年4月21日

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  • Johnsi Maria Singaraj,
  • Vishnuvaarthanan Gowdhaman,
  • Jayaraghavan Harikrishnan,
  • Balasubramanian Natesan,
  • Femi Robert,
  • Nurul Akmar Binti Che Zaudin

摘要

A significant enhancement in the energy density of lithium–sulfur (Li–S) battery technology can be achieved through advanced theoretical modelling that incorporates electrochemical reactions, species transport in the electrolyte, and charge transfer within both solid and liquid phases. In this work, we developed a one-dimensional (1D) electrochemical model to investigate the detailed discharge behaviour of Li–S cells at various current rates. The model reveals that, during discharge slow Li⁺ transport leads to an increase in the solid-phase volume fraction due to Li₂S precipitation. Interestingly, the discharged cell demonstrates partial capacity recovery within a short resting period, attributed to dynamic species redistribution. Furthermore, cyclic voltammetry (CV) studies at multiple scan rates mathematically validated the kinetics of sulfur species during reduction and oxidation processes. Additionally, the incorporation of a PEDOT encapsulation layer is proposed to enhance conductivity. The resulting decrease in charge transfer resistance (Rct) promotes faster polysulfide redox reactions and facilitates improved electron transport to the sulphur active sites.

Graphical Abstract