Electronic structure analysis of NiO quantum dot-modified jackfruit-shaped ZnO sensors and sensing properties investigation of their highly sensitive and selective for butyl acetate

Detection of flammable, explosive and toxic butyl acetate helps to avoid accidents and protect health in industrial production. However, there are few reports on butyl acetate sensors, especially highly sensitive, low detection limit and highly selective ones. In this work, density functional theory (DFT) analyzes the electronic structure of sensing materials and the adsorption energy of butyl acetate. The effects of Ni element doping, oxygen vacancy constructions, and NiO quantum dot modifications on the modulation of the electronic structure of ZnO and on the adsorption energy of butyl acetate are investigated in detail. Based on the DFT analysis, the NiO quantum dot modified jackfruit-shaped ZnO is synthesized via thermal solvent method reduction. The NiO/ZnO sensor has a response 502.5 for 100 ppm butyl acetate with 100 ppb detection limit, and the response for 100 ppm butyl acetate is at least 6.2 times higher than 100 ppm methanol, 100 ppm benzene, 100 ppm triethylamine, 100 ppm isopropanol, 100 ppm ethyl acetate and 100 ppm formic acid. X-ray photoelectron spectroscopy (XPS) explores the change of oxygen vacancies in sensor accompanied with the addition of Ni element and reveales the reason for the change of oxygen vacancies.