SF6 Decomposition Gas Sensor Based on Metal-Organic Framework Cu3(TABTO)2Monolayer: A First-Principles Study

Authors

  • Degui Lin College of Science, Xizang University, Lhasa, 850000, China
  • Yumiao Zhang Tibet key Laboratory of Plateau Oxygen and Living Environment, College of Science, Xizang University, Lhasa 850000, China
  • Bensen Ye College of Science, Xizang University, Lhasa, 850000, China
  • Jiezhen Xia Tibet key Laboratory of Plateau Oxygen and Living Environment, College of Science, Xizang University, Lhasa 850000, China
  • Qi Wu Tibet key Laboratory of Plateau Oxygen and Living Environment, College of Science, Xizang University, Lhasa 850000, China

DOI:

https://doi.org/10.54691/jtj78s91

Keywords:

Density functional theory (DFT), Cu3(TABTO)2 monolayer, SF6 decomposition gases, gas-sensitive.

Abstract

Detecting the decomposition gas of SF6 insulating medium is essential for ensuring the safe and stable operation of the gas insulated switchgear (GIS).In this work, we utilized density functional theory (DFT) calculation based on first-principles theory to investigate the adsorption behavior and electronic properties of the five main sulfur hexafluoride (SF6) decomposition components (H2S, HF, SO2, SOF2 and SO2F2) on newly synthesized MX2Y2-type Metal-organic framework (MOFs), Cu3(TABTO)2. The stable adsorption structures were obtained by adsorption energy. The outcomes from charge transfer, density of states (DOS), and electron density difference (CCD) calculations provide a more comprehensive insight into the adsorption mechanism between the five decomposition gases and the Cu3(TABTO)2 monolayer. Meanwhile, we conclude that the chemical interaction of substrate with HF (-1.06 eV) and SO2 (-0.83 eV). Furthermore, our results demonstrate that the substrate was highly sensitive to SO2 because of the obvious change in electrical conductivity, and the selectivitystrength of Cu3(TABTO)2 to gases is HF > SO2> H2S > SO2F2> SOF2. The recovery time of Cu3(TABTO)2 is 298 K (10.8 s) and 398 K (2.62 s) toward SO2 and HF, respectively. The above calculation would be explored the chemical sensing application of Cu3(TABTO)2 monolayer in SF6 decomposition gas sensing.

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Published

2025-12-05

Issue

Vol. 7 No. 12 (2025)

Section

Articles

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Copyright (c) 2025 Scientific Journal of Intelligent Systems Research

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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

How to Cite

Lin, Degui, Yumiao Zhang, Bensen Ye, Jiezhen Xia, and Qi Wu. 2025. “SF6 Decomposition Gas Sensor Based on Metal-Organic Framework Cu3(TABTO)2Monolayer: A First-Principles Study”. Scientific Journal of Intelligent Systems Research 7 (12): 1-11. https://doi.org/10.54691/jtj78s91.
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