The Fenton Reaction in Water Assisted by Picolinic Acid: Accelerated Iron Cycling and Co-generation of a Selective Fe-Based Oxidant

2021 ◽  
Author(s):  
Zhichao Yang ◽  
Chao Shan ◽  
Bingcai Pan ◽  
Joseph J. Pignatello
Keyword(s):  
Fenton Reaction ◽  
Picolinic Acid ◽  
Iron Cycling ◽  
Reaction In Water

Identifications of Optimal Conditions for Photo-Fenton Reaction in Water Treatment

2016 ◽  
Vol 21 (1) ◽  
pp. 86-93
Author(s):  
Tae Hyup Oh ◽  
Hanuk Lee ◽  
Sung Jik Park ◽  
Jae-Woo Park
Keyword(s):  
Water Treatment ◽  
Fenton Reaction ◽  
Optimal Conditions ◽  
Reaction In Water

Supramolecular polymer networks based on pillar[5]arene: synthesis, characterization and application in the Fenton reaction

2020 ◽  
Vol 56 (6) ◽  
pp. 948-951 ◽  
Author(s):  
Runmiao Zhang ◽  
Xin Yan ◽  
Hao Guo ◽  
Lanping Hu ◽  
Chaoguo Yan ◽  
...  
Keyword(s):  
Fenton Reaction ◽  
Polymer Networks ◽  
Supramolecular Polymer ◽  
Bonding Interaction ◽  
Supramolecular Networks ◽  
Reaction In Water

New supramolecular networks with ferrocene units were efficiently constructed via orthogonal pillar[5]arene-based host–guest and H-bonding interaction. It can be applied in Fenton-like reaction in water.

scholarly journals Natural iron ligands promote a metal-based oxidation mechanism for the Fenton reaction in water environments

2020 ◽  
Vol 393 ◽  
pp. 122413 ◽  
Author(s):  
Giulio Farinelli ◽  
Marco Minella ◽  
Marco Pazzi ◽  
Stefanos Giannakis ◽  
Cesar Pulgarin ◽  
...  
Keyword(s):  
Fenton Reaction ◽  
Oxidation Mechanism ◽  
Natural Iron ◽  
Reaction In Water

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

2018 ◽  
Author(s):  
Danilo Carmona ◽  
David Contreras ◽  
Oscar A. Douglas-Gallardo ◽  
Stefan Vogt-Geisse ◽  
Pablo Jaque ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Hydroxyl Radical ◽  
Ab Initio ◽  
Fenton Reaction ◽  
Basis Set ◽  
Basis Sets ◽  
Dft Methods ◽  
Elementary Steps ◽  
Oxygen Oxygen ◽  
Complete Basis Set

The Fenton reaction plays a central role in many chemical and biological processes and has various applications as e.g. water remediation. The reaction consists of the iron-catalyzed homolytic cleavage of the oxygen-oxygen bond in the hydrogen peroxide molecule and the reduction of the hydroxyl radical. Here, we study these two elementary steps with high-level ab-initio calculations at the complete basis set limit and address the performance of different DFT methods following a specific classification based on the Jacob´s ladder in combination with various Pople's basis sets. Ab-initio calculations at the complete basis set limit are in agreement to experimental reference data and identified a significant contribution of the electron correlation energy to the bond dissociation energy (BDE) of the oxygen-oxygen bond in hydrogen peroxide and the electron affinity (EA) of the hydroxyl radical. The studied DFT methods were able to reproduce the ab-initio reference values, although no functional was particularly better for both reactions. The inclusion of HF exchange in the DFT functionals lead in most cases to larger deviations, which might be related to the poor description of the two reactions by the HF method. Considering the computational cost, DFT methods provide better BDE and EA values than HF and post--HF methods with an almost MP2 or CCSD level of accuracy. However, no systematic general prediction of the error based on the employed functional could be established and no systematic improvement with increasing the size in the Pople's basis set was found, although for BDE values certain systematic basis set dependence was observed. Moreover, the quality of the hydrogen peroxide, hydroxyl radical and hydroxyl anion structures obtained from these functionals was compared to experimental reference data. In general, bond lengths were well reproduced and the error in the angles were between one and two degrees with some systematic trend with the basis sets. From our results we conclude that DFT methods present a computationally less expensive alternative to describe the two elementary steps of the Fenton reaction. However, choice of approximated functionals and basis sets must be carefully done and the provided benchmark allows a systematic validation of the electronic structure method to be employed

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