Hydroxyl radical production by ascorbate and hydrogen peroxide

2000 ◽  
Vol 2 (4) ◽  
pp. 343-355 ◽  
Author(s):  
Anthony J. Nappi ◽  
Emily Vass
Keyword(s):  
Hydrogen Peroxide ◽  
Hydroxyl Radical ◽  
Radical Production

The nitroxide Tempo inhibits hydroxyl radical production from the Fenton-like reaction of iron(II)-citrate with hydrogen peroxide

2017 ◽  
Vol 483 (1) ◽  
pp. 159-164 ◽  
Author(s):  
Fengqiang Shi ◽  
Peifeng Zhang ◽  
Yujia Mao ◽  
Can Wang ◽  
Meiqing Zheng ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Hydroxyl Radical ◽  
Radical Production

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

Heterogeneous Fenton Catalytic Removal of Organic Pollutant in Aqueous Solution by using Coal Gangue as a Catalyst

2019 ◽  
Vol 12 (4) ◽  
pp. 312-325
Author(s):  
Jiwei Zhang ◽  
Jingjing Xu ◽  
Shuaixia Liu ◽  
Baoxiang Gu ◽  
Feng Chen ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Peroxide ◽  
Hydroxyl Radical ◽  
Removal Rate ◽  
Organic Pollutant ◽  
Coal Gangue ◽  
Ion Leakage ◽  
Heterogeneous Fenton ◽  
Solution Ph ◽  
X Ray

Background: Coal gangue was used as a catalyst in heterogeneous Fenton process for the degradation of azo dye and phenol. The influencing factors, such as solution pH gangue concentration and hydrogen peroxide dosage were investigated, and the reaction mechanism between coal gangue and hydrogen peroxide was also discussed. Methods: Experimental results showed that coal gangue has the ability to activate hydrogen peroxide to degrade environmental pollutants in aqueous solution. Under optimal conditions, after 60 minutes of treatment, more than 90.57% of reactive red dye was removed, and the removal efficiency of Chemical Oxygen Demand (COD) up to 72.83%. Results: Both hydroxyl radical and superoxide radical anion participated in the degradation of organic pollutant but hydroxyl radical predominated. Stability tests for coal gangue were also carried out via the continuous degradation experiment and ion leakage analysis. After five times continuous degradation, dye removal rate decreased slightly and the leached Fe was still at very low level (2.24-3.02 mg L-1). The results of Scanning Electron Microscope (SEM), energy dispersive X-Ray Spectrometer (EDS) and X-Ray Powder Diffraction (XRD) indicated that coal gangue catalyst is stable after five times continuous reuse. Conclusion: The progress in this research suggested that coal gangue is a potential nature catalyst for the efficient degradation of organic pollutant in water and wastewater via the Fenton reaction.

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