High-Performance N-Butanol Gas Sensor Based on Iron-Doped Metal-Organic Framework-Derived Nickel Oxide and DFT Study

Area of Science:

• Materials Science
• Nanotechnology
• Chemical Engineering

Background:

• Nickel oxide (NiO) is a p-type semiconductor with applications in gas sensing.
• Improving the sensitivity and selectivity of NiO-based gas sensors is crucial for environmental monitoring and industrial safety.

Purpose of the Study:

• To synthesize and characterize iron-doped nickel oxide (Fe-NiO) nanomaterials.
• To evaluate the gas sensing performance of Fe-NiO for n-butanol detection.
• To investigate the effects of Fe doping on NiO's electronic structure and adsorption properties.

Main Methods:

• Two-step hydrothermal synthesis for Fe-NiO nanomaterials.
• Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) for morphology analysis.
• Gas sensing measurements and density functional theory (DFT) calculations.

Main Results:

• Fe-NiO exhibited multi-layered flower-like nanostructures.
• The 1.5 at % Fe-NiO sensor demonstrated a nearly 100-fold increase in response and a lower detection limit of 50 ppb for n-butanol compared to pure NiO.
• DFT calculations confirmed that Fe doping modifies carrier concentration and enhances n-butanol adsorption.

Conclusions:

• Fe doping effectively enhances the gas sensing performance of NiO nanomaterials.
• The enhanced performance is attributed to modified carrier concentration and improved adsorption properties due to Fe incorporation.
• Fe-NiO is a promising material for highly sensitive and selective n-butanol detection.