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O 2 Evolution in the Fenton Reaction
Author(s) -
Buda Francesco,
Ensing Bernd,
Gribnau Michiel C. M.,
Baerends Evert Jan
Publication year - 2003
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200204444
Subject(s) - hydrogen peroxide , catalysis , catalytic cycle , fenton reaction , chemistry , reaction mechanism , work (physics) , density functional theory , oxygen , reaction intermediate , photochemistry , computational chemistry , thermodynamics , organic chemistry , physics
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 Fe IV O 2+ 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, Fe IV O 2+ , can react with hydrogen peroxide to produce O 2 and regenerate the Fe 2+ catalyst. These results are also relevant in view of the analogies with important enzyme‐catalyzed oxidation reactions.