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author:

Lin, X.-Q. (Lin, X.-Q..) [1] | Zhang, X. (Zhang, X..) [2] | Qin, Y.-Y. (Qin, Y.-Y..) [3] | Sun, C.-F. (Sun, C.-F..) [4] | Yao, Y.-G. (Yao, Y.-G..) [5]

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Abstract:

Thermal runaway in lithium-ion batteries generates toxic and flammable gases such as CO, C2H2, and C2H4, presenting severe safety risks. Early detection of these gases is essential for battery safety monitoring. In this study, the gas sensing performances of pristine and Pt-doped indium selenide (InSe) monolayers toward CO, C2H2, and C2H4 were investigated using first-principles density functional theory (DFT). The adsorption energies, charge transfer, and electronic structure changes were systematically analyzed to evaluate sensing sensitivity. Results indicate that pristine InSe exhibits weak interaction with all target gases. However, Pt doping significantly enhances gas adsorption with increased adsorption energies and substantial charge transfer. The Pt dopant also modulates the electronic structure of InSe, which is favorable for sensing signal transduction. These findings demonstrate that Pt-doped InSe monolayers possess excellent selectivity and sensitivity toward critical warning gases from thermal runaway, offering theoretical guidance for the design of high-performance 2D material-based gas sensors. © 2025 American Chemical Society.

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  • [ 1 ] [Lin X.-Q.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou, 350002, China
  • [ 2 ] [Lin X.-Q.]Fujian College of Chemistry, University of Chinese Academy of Sciences, Fujian, Fuzhou, 350002, China
  • [ 3 ] [Lin X.-Q.]College of Chemistry, Fuzhou University, Fujian, Fuzhou, 350116, China
  • [ 4 ] [Zhang X.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou, 350002, China
  • [ 5 ] [Qin Y.-Y.]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 C.-F.]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 Y.-G.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou, 350002, China
  • [ 8 ] [Yao Y.-G.]Fujian College of Chemistry, University of Chinese Academy of Sciences, Fujian, Fuzhou, 350002, China
  • [ 9 ] [Yao Y.-G.]College of Chemistry, Fuzhou University, Fujian, Fuzhou, 350116, China

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Langmuir

ISSN: 0743-7463

Year: 2025

3 . 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: 2

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