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 language | English |
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Pages (from-to) | 5722-5731 |
Journal | Journal of Physical Chemistry A |
Volume | 107 |
Issue number | 30 |
DOIs | |
Publication status | Published - 2003 |