O2 evolution in the Fenton reaction

被引：80

作者：

Buda, F

Ensing, B

Gribnau, MCM

Baerends, EJ

机构：

[1] Vrije Univ Amsterdam, Dept Theoret Chem, NL-1081 HV Amsterdam, Netherlands

[2] Unilever Res Labs Vlaardingen, NL-3130 AC Vlaardingen, Netherlands

[3] Leiden Univ, Leiden Inst Chem, NL-2300 RA Leiden, Netherlands

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2003年 / 9卷 / 14期

关键词：

density functional calculations; Fenton reaction; ferryl-oxo complex; oxidation;

D O I：

10.1002/chem.200204444

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 (FeO2+)-O-IV 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, (FeO2+)-O-IV can react with hydrogen peroxide to produce O-2 and regenerate the Fe2+ catalyst. These results are also relevant in view of the analogies with important enzyme-catalyzed oxidation reactions.

引用

页码：3436 / 3444

页数：9

共 29 条

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