Fenton-like chemistry in water: Oxidation catalysis by Fe(III) and H2O2

B. Ensing, F. Buda, E.J. Baerends

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

The formation of active intermediates from the Fenton-like reagent (a mixture of iron(III) ions and hydrogen peroxide) in aqueous solution has been investigated using static DFT calculations and Car-Parrinello molecular dynamics simulations. We show the spontaneous formation of the iron(III) hydroperoxo intermediate in a first step. The Fenton-like reaction thus proceeds very differently compared to Fenton's reagent (i.e., the Fe
Original languageEnglish
Pages (from-to)5722-5731
JournalJournal of Physical Chemistry A
Volume107
Issue number30
DOIs
Publication statusPublished - 2003

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