Journal article

O2 evolution in the Fenton reaction

Buda F, Ensing B, Gribnau M, Baerends E ...see all

Chemistry - A European Journal, vol. 9, issue 14 (2003) pp. 3436-3444

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Abstract

We investigated the mechanism involved in the oxygen production in the Fenton chemistry by means of density functional theory calculations. This study extends previous work in which we proposed that the FeIVO2 complex is the key active intermediate in the Fenton reaction. Here we provide a consistent picture of the entire reaction cycle by analyzing how the active species, FeIVO2 , can react with hydrogen peroxide to produce O2 and regenerate the Fe2 catalyst. These results are also relevant in view of the analogies with important enzyme-catalyzed oxidation reactions.

Author-supplied keywords

  • Density functional calculations
  • Fenton reaction
  • Ferryl-oxo complex
  • Oxidation

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Authors

  • Francesco Buda

  • Bernd Ensing

  • Michiel C.M. Gribnau

  • Evert Jan Baerends

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