Simulation of degradation of the organic contaminants ethylene glycol and phenol by iron nanoparticles using the kinetic Monte Carlo method

Abstract

We applied kinetic Monte Carlo simulation to study the kinetics and mechanisms of the degradation of the organic pollutants ethylene glycol and phenol by iron(III) nanoparticles and hydrogen peroxide as the catalytic system. The values of the rate constants for all steps of the reaction mechanisms are obtained as adjustable parameters. In both degradation processes, an [Fe^II˙OOH] complex is formed. This complex can directly oxidize phenol, but it produces a hydroxyl radical in a separate kinetic step for the degradation of ethylene glycol. Here, ethylene glycol is oxidized by this hydroxyl radical. The kinetic Monte Carlo simulation results of this research agree qualitatively with the available corresponding experimental data for the degradation of ethylene glycol and phenol.