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This study employs first-principles calculations to investigate the gas sensing behavior of a Ni-doped indium selenide (InSe) monolayer toward four SF6 decomposition products: H2S, SO2, SOF2, and SO2F2. Structural optimization, AIMD, and vibrational analyses confirm the thermal stability of the Ni-InSe monolayer. Adsorption results indicate strong chemisorption for H2S and SO2, weak chemisorption for SOF2, and physisorption for SO2F2. Notably, SOF2 and SO2F2 exhibit high sensing responses (−99.5 % and −80.1 %) and rapid recovery times (6.61 × 10−3 s and 2.84 × 10−5 s) at room temperature, suggesting excellent reusability and selectivity. Although H2S and SO2 have longer recovery times at ambient temperature, their detection becomes effective at elevated temperatures. These findings highlight the potential of Ni-InSe monolayer as a stable, sensitive, and selective gas sensor for monitoring hazardous SF6 byproducts in gas-insulated switchgear (GIS) systems. © 2025 Elsevier Inc.
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Journal of Molecular Graphics and Modelling
ISSN: 1093-3263
Year: 2025
Volume: 140
2 . 7 0 0
JCR@2023
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 8
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