MODELING REACTION KINETICS OF ZNO MICROPARTICLES SYNTHESIZED VIA MICROWAVE: AB INITIO SIMULATION
Abstract and keywords
Abstract (English):
The nucleation and growth mechanisms of nanoparticles and micro-particles of semiconductor materials has not been fully disclosed and for sure. Therefore, a theoretical and experimental experiment is proposed to investigate in a first stage the nucleation mechanism trough the reaction mechanism. Zinc oxide micro-particles were synthesized from zinc acetate dihydrate and sodium hydroxide in the presence of ethanol in aqueous medium, via a microwave-assisted hydrothermal method. The subjacent molecular mechanism of the experimental process was researched by ab initio calculations with the 3-21G basis set. We found that the microwave radiation system is crucial during the synthesis for the nucleation mechanism of zinc oxide microparticles, since it provides the necessary energy to carry out the endothermic reaction where the Zn (OH ) 4 2- complex is produced, which in turn, through an exothermic and spontaneous reaction for the obtaining of zinc oxide (ZnO) as product of the reaction mechanism. SEM micrographs of the resulting microparticles show that ZnO has a branched morphology and the XRD pattern exhibit a crystal size to nanometric scale (31.3 nm ). Both theoretical and experimental results support the kinetics of the proposed reaction mechanism.

Keywords:
Reaction-mechanism, dioxide zinc, microwaves, AB INITIO, branched morphology
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