Kinetic Monte Carlo Simulation of Oxalic Acid Ozonationover Lanthanum-based Perovskitesas Catalysts

Abstract

Kinetic Monte Carlo simulation was applied to investigation of kinetics and mechanism of oxalic acid degradation by direct and heterogeneous catalytic ozonation. La-containing perovskites including LaFeO3, LaNiO3, LaCoO3 and LaMnO3 was studied as catalyst for oxalic acid ozonation. The reaction kinetic mechanisms of each abovementioned catalytic systems has been achieved. The rate constants values for the each step of the reaction mechanisms were obtained as adjustable parameters by kinetic Monte Carlo simulation. Comparison of the direct and catalytic ozonation simulated results proves the lanthanum-based perovskites catalysts displays significant roles during oxalic acid ozonation by increasing reactivity of ozone and oxalic acid on the surface of catalyst. Also the effect of inlet ozone concentration and initial amount of LaMO3 (M= Fe, Ni, Co, Mn) on the rate of oxalic acid decomposition has been studied. The kinetic Monte Carlo simulation results of this research have satisfactorily agreement with the existing experimental data for the oxalic acid ozonation.