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

In this study, a straightforward two-step hydrothermal process was used to synthesize Fe-doped NiO nanomaterials. A number of characterization approaches were employed to explore the structure and morphology of the synthesized Fe-doped NiO. The as-prepared samples were multi-layered flower-like structures formed by nanoparticles, according to scanning electron microscopy and transmission electron microscopy studies. The findings of the study on gas sensing performance showed that the response of the 1.5 at % Fe-NiO sensor was nearly 100 times greater than that of the pure NiO sensor, and the lower limit of detection was greatly decreased (50 ppb). The 1.5 at % Fe-NiO sensor exhibited superior sensing performance for n-butanol. The incorporation of an appropriate amount of Fe into the NiO lattice modified the carrier concentration, which is the primary cause of the increased sensor performance of an appropriate amount of Fe-doped NiO. In addition, the density functional theory calculation method based on the first-principles theory was used to study the adsorption performance and electronic behavior of pure NiO and 1.5 at % Fe-NiO for n-butanol. The calculated results were consistent with the experimental results.