Chemistry Journal of Moldova

DOI: http://dx.doi.org/10.19261/cjm.2018.543   

Abstract (PDF)
Graphical Abstract: The reaction cycle of H₂O₂ decomposition and O₂ generation catalyzed by Fenton reagent was studied using density functional theory calculations. A four-stage mechanism for the oxygen production and the Fe²⁺ regeneration in the Fenton reaction is proposed based on the obtained results. It is shown that the O-O bond cleavage of coordinated H2O2at the first step of reaction does not lead to a free HO^● radical. Instead, a highly reactive intermediate [Fe^IV(H₂O)₄(OH)₂]²⁺ with two HO^● radicals “trapped” in the complex is formed. The result of the next two reaction steps is the formation of the two HO₂^● radicals which can react on the triplet energy surface in order to produce O₂ and a H₂O₂.