Nickel oxide (NiO) nanoparticles (NPs) and graphene quantum dots (GQDs) reinforced polyvinyl alcohol (PVA) nanocomposite films were prepared using a solution casting technique. The physicochemical characteristics of PVA/NiO/GQDs (PNG) nanocomposite films were studied using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA), and field emission scanning electron microscopy (FESEM). The obtained PNG nanocomposite films showed good mechanical flexibility and improved tensile strength. The influence of nanofiller concentrations on PNG nanocomposite film. The obtained results demonstrate an increase in the activation energy (Ea) up to PNG3 upon increasing the GQDs concentration and thereafter, its decreases. The fundamental interactions of the constituents of PNG nanocomposite film were investigated using density functional theory (DFT). This study on electronic structure reveals that the PVA model indirectly interacts with GQDs through the NiO model. This configuration is favoured in terms of interaction energy (-78 kJ/mol) compared to the one in which PVA interacts directly with the GQDs model.

Department of Chemistry College of Science King Saud University P O Box 22452 Riyadh 11495 Saudi Arabia

Department of Physics The New College University of Madras Chennai 600014 Tamil Nadu India

Functional Nanomaterials and Nanocomposite Laboratory Department of Physics VIT AP University Amaravati Guntur 522501 Andhra Pradesh India

New Technologies Research Center University of West Bohemia Univerzitní 8 30614 Plzeň Czech Republic

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