Issue 3, 2017, Issue in Progress

Theoretical and experimental study on the degradation mechanism of atrazine in Fenton oxidation treatment

Abstract

The residues of atrazine in surface and ground water will cause harm to human health as they are slowly biodegraded microbiologically. In this work, density functional theory (DFT) and the polarizable continuum model (PCM) were used to investigate the degradation of atrazine in an aqueous medium by Fenton oxidation technology. The results show that H atom abstraction pathways are more probable than both OH radical addition and Cl atom substitution pathways. Moreover, the H atom abstraction from the –CH– of –CH(CH3)2 group and –CH2– of –CH2CH3 group are expected to occur more easily. New dealkylation and alkyl oxidation mechanisms are proposed, in which water can act as a catalyst to reduce the reaction barrier dramatically. The stable intermediates and products: CH3COCH3, DEDIA, DIA, DEA, CAFT, CDAT, CDET, CDFT and CFIT, have been identified with LC/MS analysis. This study offers a cost-effective way to probe the degradation mechanism of atrazine in an aqueous medium by Fenton oxidation technology.

Graphical abstract: Theoretical and experimental study on the degradation mechanism of atrazine in Fenton oxidation treatment

Supplementary files

Article information

Article type
Paper
Submitted
17 Nov 2016
Accepted
17 Dec 2016
First published
05 Jan 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 1581-1587

Theoretical and experimental study on the degradation mechanism of atrazine in Fenton oxidation treatment

X. Zhao, C. Zhang, S. Wang, C. Song and X. Li, RSC Adv., 2017, 7, 1581 DOI: 10.1039/C6RA26918D

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