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Lithium-sulfur batteries are regarded as ideal energy storage systems due to their high specific capacity and low cost. However, their large-scale application has been severely hindered by issues such as the shuttle effect and volume expansion, making the development of efficient catalysts imperative. This work utilized VASP simulation software to construct Ti3C2T2 MXene models to deeply explore its catalytic mechanism for lithium polysulfide (LiPSs) conversion. The simulation results determined the site of MXene surface terminals, identified the most stable adsorption configurations of LiPSs, and quantify the corresponding adsorption energy. Furthermore, the intrinsic physical properties of Ti3C2T2 MXene and the reaction energy barriers that catalyze the conversion of LiPSs were investigated. These findings provide a valuable insight into the catalytic mechanism of MXene for LiPSs conversion.

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Mechanism Simulation of Lithium Polysulfide Conversion Catalyzed by Ti3C2 MXene with Different Terminals

  • 会议论文

  • 发表日期：

    2026年

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  • Dezhi Yan,
  • Fangchao Han,
  • Qiang Lu,
  • Ninghan Li,
  • Qianfan Zhang,
  • Yalan Xing,
  • Weining Song

摘要

Lithium-sulfur batteries are regarded as ideal energy storage systems due to their high specific capacity and low cost. However, their large-scale application has been severely hindered by issues such as the shuttle effect and volume expansion, making the development of efficient catalysts imperative. This work utilized VASP simulation software to construct Ti3C2T2 MXene models to deeply explore its catalytic mechanism for lithium polysulfide (LiPSs) conversion. The simulation results determined the site of MXene surface terminals, identified the most stable adsorption configurations of LiPSs, and quantify the corresponding adsorption energy. Furthermore, the intrinsic physical properties of Ti3C2T2 MXene and the reaction energy barriers that catalyze the conversion of LiPSs were investigated. These findings provide a valuable insight into the catalytic mechanism of MXene for LiPSs conversion.