| Summary: | Nickel oxide (NiO) nanoparticles were synthesized at different pH levels via a sol–gel method and calcined using microwave assistance. The study explored the effects of pH on NiO nanoparticles morphology, structure and electronic properties. Density functional theory (DFT + U) calculations were employed to investigate the structural and electronic properties of the material. NiO synthesized at pH 8 displayed superior crystallinity and particle size distribution, with spherical-like nanoparticles averaging 3 nm in size. DFT + U calculations revealed a band gap of 4.07 eV and a surface energy convergence of 51 meV/Å2, indicating stability. These findings suggest pH 8 as the optimal condition for NiO synthesis. Electrochemical tests demonstrated a high specific capacitance of 87.7F g−1 at a scan rate of 10 mV s−1, indicating promising electrochemical properties for supercapacitor applications. © 2024 Elsevier B.V.
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