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Volume 30
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Gas Sensing Properties of Pt- and Rh-Decorated InS Monolayer Towards Toxic Industrial Gases: A First-Principles Study

by
Jinyan Li
1,2,
Junxian Lin
1,2,
Shuying Huang
1,2,
Dejian Hou
1,2,
Shaomin Lin
1,2 and
Jianhong Dong
1,2,*
1
School of Chemical and Environmental Engineering, Hanshan Normal University, Chaozhou 521041, China
2
School of Materials Science and Engineering, Hanshan Normal University, Chaozhou 521041, China
*
Author to whom correspondence should be addressed.
Molecules 2025, 30(23), 4510; https://doi.org/10.3390/molecules30234510 (registering DOI)
Submission received: 16 October 2025 / Revised: 20 November 2025 / Accepted: 20 November 2025 / Published: 22 November 2025
(This article belongs to the Special Issue 30th Anniversary of Molecules—Recent Advances in Computational and Theoretical Chemistry)
Versions Notes

Abstract

The development of highly sensitive gas sensors for toxic industrial gases (TIGs) is paramount for environmental monitoring and public safety. Here, the first-principles calculations were employed to systematically investigate the potential of Pt- and Rh-decorated InS (Pt-InS and Rh-InS) monolayers as advanced gas sensing materials for the five TIGs (SO2, NH3, NO, CO, and NO2). The results reveal that Pt and Rh atoms can be stably anchored at the InS monolayer, inducing significant modulation of its electronic properties. The Pt-InS system exhibits strong chemisorption of NH3 and CO, while the other TIGs interact via physisorption. In contrast, the Rh-InS monolayer demonstrates strong chemisorption and distinct electronic responses to all five gases, driven by robust hybridization between the Rh-d and TIG-p orbitals. Based on comprehensive analyses of sensitivity and recovery time, Rh-InS is identified as a theoretically promising candidate for a reusable SO2 sensor at room temperature, boasting a calculated rapid theoretical recovery time of 2.20 s. The Pt-InS system, conversely, shows potential for high-temperature NH3 sensing. Our findings highlight the exceptional and tunable gas sensing capabilities of Pt- and Rh-decorated InS monolayers, offering a theoretical foundation for designing InS-based sensing devices.
Keywords: InS monolayer; toxic industrial gases; adsorption; first-principles calculations; gas sensing properties InS monolayer; toxic industrial gases; adsorption; first-principles calculations; gas sensing properties

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MDPI and ACS Style

Li, J.; Lin, J.; Huang, S.; Hou, D.; Lin, S.; Dong, J. Gas Sensing Properties of Pt- and Rh-Decorated InS Monolayer Towards Toxic Industrial Gases: A First-Principles Study. Molecules 2025, 30, 4510. https://doi.org/10.3390/molecules30234510

AMA Style

Li J, Lin J, Huang S, Hou D, Lin S, Dong J. Gas Sensing Properties of Pt- and Rh-Decorated InS Monolayer Towards Toxic Industrial Gases: A First-Principles Study. Molecules. 2025; 30(23):4510. https://doi.org/10.3390/molecules30234510

Chicago/Turabian Style

Li, Jinyan, Junxian Lin, Shuying Huang, Dejian Hou, Shaomin Lin, and Jianhong Dong. 2025. "Gas Sensing Properties of Pt- and Rh-Decorated InS Monolayer Towards Toxic Industrial Gases: A First-Principles Study" Molecules 30, no. 23: 4510. https://doi.org/10.3390/molecules30234510

APA Style

Li, J., Lin, J., Huang, S., Hou, D., Lin, S., & Dong, J. (2025). Gas Sensing Properties of Pt- and Rh-Decorated InS Monolayer Towards Toxic Industrial Gases: A First-Principles Study. Molecules, 30(23), 4510. https://doi.org/10.3390/molecules30234510

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