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

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

doi:10.1021/jp0267149

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

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

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-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 language	English
Pages (from-to)	5722-5731
Journal	Journal of Physical Chemistry A
Volume	107
Issue number	30
DOIs	https://doi.org/10.1021/jp0267149
Publication status	Published - 2003

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

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",

author = "B. Ensing and F. Buda and E.J. Baerends",

year = "2003",

doi = "10.1021/jp0267149",

language = "English",

volume = "107",

pages = "5722--5731",

journal = "The Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "30",

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TY - JOUR

T1 - Fenton-like chemistry in water: Oxidation catalysis by Fe(III) and H2O2

AU - Ensing, B.

AU - Buda, F.

AU - Baerends, E.J.

PY - 2003

Y1 - 2003

N2 - 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

AB - 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

U2 - 10.1021/jp0267149

DO - 10.1021/jp0267149

M3 - Article

VL - 107

SP - 5722

EP - 5731

JO - The Journal of Physical Chemistry A

JF - The Journal of Physical Chemistry A

SN - 1089-5639

IS - 30

ER -

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

Abstract

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