Theoretical and experimental study of the photodegradation of methyl orange in the presence of different morphologies of Au-ZnO using Monte Carlo dynamic simulation.

Herein, a simple approach was formed based on synthesizing different morphologies of ZnO and Au-ZnO as photocatalyst. In this study, ZnO and Au-ZnO were synthesized via a co-precipitation method and fully characterized via scanning electron microscopy (SEM), X-ray diffraction (XRD), and energy-dispersive X-ray spectroscopy (EDX). Three different ratios of Zn2+:OH- (1:2, 1:3, and 1:5) controlled the morphology of samples, which were made into spindle, star, and flower structures, respectively. Then, the photocatalytic activity was studied and compared. Their comparison showed that the flower morphology for ZnO and Au-ZnO was more effective in photocatalytic degradation and decolorization of methyl orange dye. Also, quantum and Monte Carlo (MC) calculations were carried out to investigate the adsorption of methyl orange (MO) molecules on ZnO(111) surface in the presence of Au or without Au in aqueous conditions by Monte Carlo adsorption locator simulations in the Materials Studio 2017 software. Au created a tendency to form a relatively strong interaction of MO with the ZnO(111) surface. The adsorption of MO on Au-ZnO(111) in the presence of Au was more significant than that of MO on ZnO(111), suggesting Au could significantly improve the reactivity of the methyl orange toward the ZnO(111).