Chemistry Journal of Moldova

DFT STUDY OF THE ENTIRE REACTION CYCLE OF H2O2 DECOMPOSITION AND O2 GENERATION CATALYZED BY FENTON REAGENT

Author(s):

Ion Arsene, Natalia Gorinchioy


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2019 Volume 14, no.1
Pages: 88-97
Keywords:

Fenton reaction, H2O2 decomposition, DFT calculations


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DOI: http://dx.doi.org/10.19261/cjm.2018.543   

Abstract (PDF)
Graphical Abstract: The reaction cycle of H2O2 decomposition and O2 generation catalyzed by Fenton reagent was studied using density functional theory calculations. A four-stage mechanism for the oxygen production and the Fe2+ regeneration in the Fenton reaction is proposed based on the obtained results. It is shown that the O-O bond cleavage of coordinated H2O2at the first step of reaction does not lead to a free HO radical. Instead, a highly reactive intermediate [FeIV(H2O)4(OH)2]2+ with two HO radicals “trapped” in the complex is formed. The result of the next two reaction steps is the formation of the two HO2 radicals which can react on the triplet energy surface in order to produce O2 and a H2O2.


 

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