Abstract
Phenolic compounds and transition metals exist in wastewater having a large number of emissions due to the discharge of polluted wastewater from the explosive industry. And these two substances are important factors that affect the generation of persistent free radicals (PFR). However, the generation of more toxic and harmful PFR is unclear in wastewater from the explosive industry. In this study, the dissociation reaction of phenol on transition metal oxides ZnO to form PFR has been explored by the density functional theory (DFT) calculation. The dissociation of phenol on the ZnO surface is an exothermic and barrierless reaction process, which indicates that PFR can be formed in the wastewater of the explosive industry. Thus, more attention should be paid to the toxicity of PFR in the wastewater produced by the explosive industry.
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