Abstract
Zinc oxide nanoparticles (ZnONPs) synthesis was studied in multiscale modeling, proposing a reaction-diffusion system based on its three-stage reaction mechanism by the hydrothermal method: (1) dissociation of the precursor, (2) formation of the anion complex, and (3) obtaining the ZnO nanoparticle. Chemical compounds present in the reaction mechanism were evaluated under the Density Functional Theory (DFT) to find its reactivity through the B3LYP/6–311+G method. Reaction-diffusion model Computational simulation and numerical solution allow reproducing ZnONPs three-dimensional morphologies reported experimentally, such as rods, spheres, pseudo-spheres, octahedral, sheet-like, nut-like, and hollow spheres.
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