Kinetic Monte Carlo simulation of 4-nitrophenol ozonation in the presence of ZnO nanocatalyst

Kinetics and mechanism of 4-nitrophenol (4NP) ozonation in the presence of ZnO nanocatalyst were investigated by kinetic Monte Carlo simulation. A mechanism for catalytic ozonation of 4NP with ZnO nanocatalyst was suggested and the rate constants of each step were obtained. It was shown that the simulated kinetics data are in good agreement with experimental data. By using the obtained mechanism and kinetics parameters, the effect of initial concentrations of ozone, 4NP and nanocatalyst on the rate of ozonation was studied.