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author:

Lin, Xiao-Qian (Lin, Xiao-Qian.) [1] | Zhang, Xin (Zhang, Xin.) [2] | Pan, Peng-Bin (Pan, Peng-Bin.) [3] | Sun, Chuan-Fu (Sun, Chuan-Fu.) [4] | Yao, Yuan-Gen (Yao, Yuan-Gen.) [5]

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Abstract:

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.

Keyword:

Byproducts Chemical detection Chemical sensors Chemisorption Density functional theory Density of gases Gas detectors Gases Gas sensing electrodes Indium compounds Monolayers Nickel compounds Physisorption Reusability Selenium compounds SF6 insulation Structural optimization Sulfur hexafluoride

Community:

  • [ 1 ] [Lin, Xiao-Qian]College of Chemistry, Fuzhou University, Fujian, Fuzhou; 350116, China
  • [ 2 ] [Lin, Xiao-Qian]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
  • [ 3 ] [Lin, Xiao-Qian]Fujian College of Chemistry, University of Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
  • [ 4 ] [Zhang, Xin]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
  • [ 5 ] [Pan, Peng-Bin]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
  • [ 6 ] [Sun, Chuan-Fu]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
  • [ 7 ] [Yao, Yuan-Gen]College of Chemistry, Fuzhou University, Fujian, Fuzhou; 350116, China
  • [ 8 ] [Yao, Yuan-Gen]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
  • [ 9 ] [Yao, Yuan-Gen]Fujian College of Chemistry, University of Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China

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Source :

Journal of Molecular Graphics and Modelling

ISSN: 1093-3263

Year: 2025

Volume: 140

2 . 7 0 0

JCR@2023

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 8

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