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When a lithium-ion battery experiences thermal runaway, a large amount of gas is generated inside. Monitoring these fault gases is of great significance for ensuring the safety of lithium-ion batteries. Based on density functional theory, this manuscript modifies the WS2 substrate with (CuO)n (n = 1–2) clusters to explore their adsorption capacity for three target gases (CO, H2, C2H4). The band gap structure, adsorption structure, deformation charge density and state density of each system were analyzed in detail. The results show that both modifiers can improve the conductivity of intrinsic WS2, and their adsorption energy for gases is arranged in the order of CO > C2H4 > H2. Compared with CuO-WS2, the adsorption energy of (CuO)2-WS2 is larger, which is not conducive to gas desorption. But in general, (CuO)n-WS2 can be used as a good gas-sensitive material for C2H4 gas detection, which is of great significance for the research on the detection of thermal runaway gas in lithium-ion batteries.

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(CuO)n (n = 1–2)-Doped WS2 as a Promising Gas-Sensing Material for Thermal Runaway Gas Monitoring in Lithium-Ion Batteries

  • 会议论文

  • 发表日期：

    2025年

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  • Chenmeng Liu,
  • Feifan Wu,
  • Yang He,
  • Haonan Xie,
  • Yan Chen,
  • Tianyan Jiang

摘要

When a lithium-ion battery experiences thermal runaway, a large amount of gas is generated inside. Monitoring these fault gases is of great significance for ensuring the safety of lithium-ion batteries. Based on density functional theory, this manuscript modifies the WS2 substrate with (CuO)n (n = 1–2) clusters to explore their adsorption capacity for three target gases (CO, H2, C2H4). The band gap structure, adsorption structure, deformation charge density and state density of each system were analyzed in detail. The results show that both modifiers can improve the conductivity of intrinsic WS2, and their adsorption energy for gases is arranged in the order of CO > C2H4 > H2. Compared with CuO-WS2, the adsorption energy of (CuO)2-WS2 is larger, which is not conducive to gas desorption. But in general, (CuO)n-WS2 can be used as a good gas-sensitive material for C2H4 gas detection, which is of great significance for the research on the detection of thermal runaway gas in lithium-ion batteries.