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

• 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.