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Owing to its superior insulating capabilities and eco-friendliness, perfluoroisobutyronitrile (C4F7N) gas mixtures represent the leading alternative to sulfur hexafluoride (SF6), a potent greenhouse insulating gas. However, further research is needed to monitor the components of its decomposition products. This study employs density functional theory (DFT) calculations to investigate the adsorption behaviour of C4F7N as well as its key decomposition components (C3F6, CO, CHF3) on stoichiometric and oxygen-deficient SnO2(110) surfaces. Results reveal that C4F7N dominates adsorption parameters, and its decomposition gases show distinct interactions: C3F6 exhibits high stability, CO facilitates large charge transfer, and CHF3 shows intermediate behaviour. These findings highlight SnO2’s promise for C4F7N leak detection but indicate interference challenges in decomposition product sensing due to C4F7N’s competitive adsorption.

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First-Principles Investigation of C4F7N and its Decomposition Products Adsorption on SnO2 Surfaces for Gas Sensing Applications

  • 会议论文

  • 发表日期：

    2026年

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  • Yan Luo,
  • Ran Zhuo,
  • Haocheng Deng,
  • Peng Wu,
  • Mingli Fu,
  • Weihong Yang,
  • Zhiming Huang,
  • Chuanhui Cheng,
  • Song Xiao,
  • Yi Li

摘要

Owing to its superior insulating capabilities and eco-friendliness, perfluoroisobutyronitrile (C4F7N) gas mixtures represent the leading alternative to sulfur hexafluoride (SF6), a potent greenhouse insulating gas. However, further research is needed to monitor the components of its decomposition products. This study employs density functional theory (DFT) calculations to investigate the adsorption behaviour of C4F7N as well as its key decomposition components (C3F6, CO, CHF3) on stoichiometric and oxygen-deficient SnO2(110) surfaces. Results reveal that C4F7N dominates adsorption parameters, and its decomposition gases show distinct interactions: C3F6 exhibits high stability, CO facilitates large charge transfer, and CHF3 shows intermediate behaviour. These findings highlight SnO2’s promise for C4F7N leak detection but indicate interference challenges in decomposition product sensing due to C4F7N’s competitive adsorption.