Enhanced sensing characteristics of N doped and (N, O) co-doped molybdenum disulfide to detect toxic gases: a comprehensive first-principles study

January 1, 2026RSC AdvancesOpen Access

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Key Points

The study aims to investigate the sensing capabilities of nitrogen-doped and co-doped molybdenum disulfide monolayers towards toxic gases.
Utilized first-principles computational methods to model doped molybdenum disulfide
Evaluated the interaction of gas molecules like CO, CO2, and NH3 with the MoS2 monolayers
Analyzed changes in electronic properties due to doping
N and N, O doping significantly enhances the gas sensing performance of molybdenum disulfide
Stronger interactions were observed with CO, CO2, and NH3 gases, leading to improved detectability
Found that the co-doping strategy further intensified the sensing characteristics compared to single doping

Comprehensive study shows improved gas detection in N and O doped molybdenum disulfide, suggesting its use in environmental monitoring.

Enhanced sensing characteristics of N doped and N, O co-doped MoS 2 monolayers toward CO, CO 2 , and NH 3 gases.

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Vuong et al. (2026) studied this question.

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