Selective sensing characteristics of Fe doped and (Fe, N, O) co-doped molybdenum disulfide toward CO, CO ₂ , and NH ₃ gases: a first-principles investigation

T. T. Hien Ho; Khiet An Vuong; Le Phuong Truong; Nguyen Hai Dang; Minh‐Thuan Pham; D. M. Hoat; Huynh Anh Huy; D. Khoa Nguyen

doi:10.1039/d5ra09296e

January 1, 2026RSC AdvancesOpen Access

Selective sensing characteristics of Fe doped and (Fe, N, O) co-doped molybdenum disulfide toward CO, CO ₂ , and NH ₃ gases: a first-principles investigation

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Key Points

This research investigates how Fe doped and co-doped molybdenum disulfide adsorbs different gases like CO, CO2, and NH3.
Construct atomic models of Fe-doped and co-doped MoS2 systems.
Perform first-principles calculations to analyze gas adsorption properties for CO, CO2, and NH3.
Evaluate selective sensing characteristics based on adsorption energies.
Fe doped MoS2 shows distinct selective adsorption for CO, CO2, and NH3.
Co-doping with N and O enhances sensitivity toward specific gases.
The adsorption strengths indicate promising applications in gas sensing technology.

Implication

First-principles investigation reveals selective gas adsorption in Fe doped and co-doped MoS2 systems, indicating potential for gas sensing applications.

Abstract

Atomic model of the Fe-doped and Fe–N/Fe–O co-doped MoS 2 systems toward CO, CO 2 , NH 3 adsorptions.

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Cite This Study

Ho et al. (2026) studied this question.

synapsesocial.com/papers/69df2b85e4eeef8a2a6b06db https://doi.org/10.1039/d5ra09296e

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Selective sensing characteristics of Fe doped and (Fe, N, O) co-doped molybdenum disulfide toward CO, CO ₂ , and NH ₃ gases: a first-principles investigation

Key Points

Implication

Abstract

Discussion

Cite This Study

Selective sensing characteristics of Fe doped and (Fe, N, O) co-doped molybdenum disulfide toward CO, CO ₂ , and NH ₃ gases: a first-principles investigation

Key Points

Implication

Abstract

Discussion

Cite This Study

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