DFT insights into the degradation mechanism of carbendazim by hydroxyl radicals in aqueous solution

Abstract

Advanced oxidation of carbendazim by OH radicals is a central step in its wastewater remediation. However, the understanding of the degradation mechanism of carbendazim has always been a challenge. In this paper, the degradation mechanism of carbendazim by •OH in aqueous solution has been explored using density functional theory (DFT) calculations. On account of the structural and electronic characteristics analysis, the nucleophilic aromatic substitution, dehydrogenation oxidation, and decarboxylation degradation pathways were mainly investigated. These degradation reactions may produce hydroxyl substitution products, oxidized aldehyde and carboxyl products, and decarboxylated carbamic acid products. Computational studies demonstrated that these possible degradation reactions are facile to take place kinetically and have large thermodynamic driving forces, indicating the feasibility of the relevant degradation pathways. Additionally, the ecological risk of carbendazim and its possible degradation products was evaluated, showing that the acute toxicity of degradation products decreases in varying degrees compared with that of carbendazim. The comprehensive mechanistic studies open an avenue for the understanding on the degradation of organic pollutants such as benzimidazole pollutants on molecular level.

Keywords: Aqueous phase; Arbendazim; DFT study; Degradation mechanism; Eco-toxicity; Hydroxyl radical.