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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 Fe 2+ regeneration in the Fenton reaction is proposed based on the obtained results. The transition state for each step of the entire reaction cycle was localized and verified by intrinsic reaction coordinate analysis. It is shown that the O-O bond cleavage of coordinated H2O2 at 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 with the energy barrier of 15 kcal/mol. 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 in the triplet ground state and a H2O2 molecule.

DFT Study of the Entire Reaction Cycle of H2O2 Decomposition and O2 Generation Catalyzed by Fenton Reagent