title: The degradation mechanism of phenol induced by ozone in wastes system.
abstract: A distinct understanding for the degradation mechanism of phenol induced by ozone is very essential because the ozonation process, one of the advanced oxidation processes (AOPs), is attractive and popular in wastewater treatment. In the present work, the detailed reactions of ozone and phenol are investigated employing the density functional theory B3LYP method with the 6-311++G (d, p) basis set. The profiles of the potential energy surface are constructed and the possible reaction pathways are indicated. These detailed calculation results suggest two degradation reaction mechanisms. One is phenolic H atom abstraction mechanism, and the other is cyclo-addition and ring-opening mechanism. Considering the effect of solvent water, the calculated energy barriers and reaction enthalpies for the reaction of O3 and phenol in water phase are both lower than those in gas phase, though the degradation mechanisms are not changed. This reveals that these degradation reactions are more favorable in the water solvent. The main reaction products are C(6)H(5)OO· radical, a crucial precursor for forming PCDD/Fs and one ring-opening product, which are in good agreement with the experimental observations.
authors.affiliation: School of Environmental Science and Engineering, Shandong University, Jinan, 250100, People's Republic of China.
authors.forename: Sun
authors.initials: S
authors.lastname: Youmin
authors.forename: Ren
authors.initials: R
authors.lastname: Xiaohua
authors.forename: Cui
authors.initials: C
authors.lastname: Zhaojie
authors.forename: Zhang
authors.initials: Z
authors.lastname: Guiqin
mesh_terms: D003198:Computer Simulation; D061565:Cycloaddition Reaction; D005609:Free Radicals / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D010083:Oxidants, Photochemical / Q000737:chemistry*; D010084:Oxidation-Reduction; D010126:Ozone / Q000737:chemistry*; D019800:Phenol / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics; D062065:Wastewater / Q000737:chemistry*; D018508:Water Purification
chemical_list: D005609:Free Radicals; D010083:Oxidants, Photochemical; D010126:Ozone; D019800:Phenol; D062065:Wastewater