Modelling and simulation of photocatalytic oxidation mechanism of chlorohalogenated substituted phenols in batch systems: Langmuir–Hinshelwood approach

Abstract

This study investigated, modelled and simulated the influence of multi-chlorohalogenation in heterogeneous photocatalytic degradation of substituted phenols (pentachlorophenol (PCP), trichlorophenol (TCP), dichlorophenol (DCP), and monochlorophenol (CP)). The Langmuir–Hinshelwood approach was applied to determine oxidation kinetics. Aquasim 2.0 computational software was used to model, simulate and estimate model parameters of the different chlorophenols. Chemical adsorption equilibrium isotherms for the four chlorophenols and phenol were studied and modelled for adsorption onto titanium dioxide (TiO2) semiconductor catalyst. Langmuir adsorption parameters were determined and used to calculate adsorption constant and maximum adsorption capacity. The adsorption of chloride phenolics onto titanium dioxide catalyst increased in the order of 4-CP<DCP<Ph<TCP<PCP. Photocatalytic studies analysed the efficiency of oxidation and found improved degradation with higher chloride substituted phenolics in the order of PCP>TCP>DCP≥4-CP. Photocatalytic parameters were calculated and estimated along with sensitivity and uncertainty analyses.