Kinetic Monte Carlo simulation of 2,4,6-thrichloro phenol ozonation in the presence of ZnO nanocatalyst

In the present study, kinetic Monte Carlo simulation has been used to study the mechanism of 2,4,6-thrichloro phenol (TCP) ozonation in the presence of ZnO nanocatalyst. Adsorption of ozone molecules on ZnO nanocatalyst and TCP degradation in O3–ZnO-catalytic system was simulated. Then, the mechanism of catalytic ozonation of TCP in the presence of ZnO nanocatalyst was suggested and rate constants of each step were obtained. The simulated kinetic data were in good agreement with experimental data. By using the obtained mechanism and kinetic parameters, the effect of nanocatalyst, ozone and TCP initial concentrations on the rate of ozonation was studied.