Transformation of phenol and nitrobenzene by superoxide radicals: Kinetics and mechanisms

Min, Xin; Chu, Chu; Luo, Zonghao; Ma, Junye; Fu, Yifu; Wei, Zongsu; Spinney, Richard; Dionysiou, Dionysios D.; Xiao, Ruiyang

doi:10.1016/j.cej.2022.136134

Cited by 37 publications

(13 citation statements)

References 58 publications

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“…However, these energy barriers for these two pathways are extremely high, resulting in low k values using the Arrhenius equation (less than 10 –5 M –2 s –1 or M –1 s –1 , detailed in Text S5). Therefore, we suspected that the low k value may be attributed to the lack of consideration of the solvent effect. , In order to elucidate the solvent-involved mechanisms for the reaction between H 2 O 2 and ClO – , we used the quantum chemistry method to identify an appropriate number of water ligands. Figure S6 illustrates the effect of explicit water molecules on the activation barrier (Δ ‡ G °) of TS1a/b in both pathways.…”

Section: Resultsmentioning

confidence: 99%

Bimolecular versus Trimolecular Reaction Pathways for H₂O₂ with Hypochlorous Species and Implications for Wastewater Reclamation

Luo,

Zhou,

Jiang

et al. 2023

Environ. Sci. Technol.

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The benchmark advanced oxidation technology (AOT) that uses UV/H2O2 integrated with hypochlorous species exhibits great potential in removing micropollutants and enhancing wastewater treatability for reclamation purposes. Although efforts have been made to study the reactions of H2O2 with hypochlorous species, there exist great discrepancies in the order of reaction kinetics, the rate constants, and the molecule-level mechanisms. This results in an excessive use of hypochlorous reagents and system underperformance during treatment processes. Herein, the titled reaction was investigated systematically through complementary experimental and theoretical approaches. Stopped-flow spectroscopic measurements revealed a combination of bi- and trimolecular reaction kinetics. The bimolecular pathway dominates at low H2O2 concentrations, while the trimolecular pathway dominates at high H2O2 concentrations. Both reactions were simulated using direct dynamics trajectories, and the pathways identified in the trajectories were further validated by high-level quantum chemistry calculations. The theoretical results not only supported the spectroscopic data but also elucidated the molecule-level mechanisms and helped to address the origin of the discrepancies. In addition, the impact of the environmental matrix was evaluated by using two waters with discrete characteristics, namely municipal wastewater and ammonium-rich wastewater. Municipal wastewater had a negligible matrix effect on the reaction kinetics of H2O2 and the hypochlorous species, making it a highly suitable candidate for this integration technique. The obtained in-depth reaction mechanistic insights will enable the development of a viable and economical technology for safe water reuse.

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Section: Resultsmentioning

confidence: 99%

Bimolecular versus Trimolecular Reaction Pathways for H₂O₂ with Hypochlorous Species and Implications for Wastewater Reclamation

Luo,

Zhou,

Jiang

et al. 2023

Environ. Sci. Technol.

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“…Reaction of various plasma‐generated reactive species with phenol. (a) Nascent oxygen (Sgonina et al, 2021), (b) superoxide radical via single electron transfer (Min et al, 2022), (c) superoxide radical via hydrogen atom abstraction (Min et al, 2022), (d) hydroxyl radical (Alnaizy & Akgerman, 2000), (e) ozone (Gould & Weber, 1976), and (f) nitric oxide (Janzen et al, 1993)…”

Section: Reaction Of Individual Plasma Species With Polyphenolmentioning

confidence: 99%

“…The nucleophilic nature of superoxide radicals would inhibit a radical/nucleophilic attack on the benzene ring (Bai et al, 2021; Luo et al, 2021). Moreover, the benzene ring has a high electron density due to the hydroxide group that would enhance repulsion to the negatively charged superoxide radical anion, thereby slowing the reaction (Min et al, 2022). In another study, Muhammad et al (2018) showed the oxidative degradation and double bond disruption of polyphenols by superoxide radicals, forming carbonyl and carboxylic compounds.…”

Section: Reaction Of Individual Plasma Species With Polyphenolmentioning

confidence: 99%

“…F I G U R E 3 Reaction of various plasma-generated reactive species with phenol. (a) Nascent oxygen (Sgonina et al, 2021), (b) superoxide radical via single electron transfer (Min et al, 2022), (c) superoxide radical via hydrogen atom abstraction (Min et al, 2022), (d) hydroxyl radical (Alnaizy & Akgerman, 2000), (e) ozone (Gould & Weber, 1976), and (f) nitric oxide (Janzen et al, 1993) Several pathways form hydroxyl radicals (OH o ), the most prominent ones are the cleavage of water, hydrogen peroxide decay, and ozone decay in the presence of water or water vapor. The plasma equipment that produces high-intensity UV light can cleave hydrogen peroxide, yielding two hydroxyl radicals (Davies et al, 2008).…”

Section: Reaction Of Individual Plasma Species With Polyphenolmentioning

confidence: 99%

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Effect of cold plasma on different polyphenol compounds: A review

Kumar

Pipliya

Srivastav

2022

J Food Process Engineering

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Thermal processing has been predominantly used in the food industry to improve food safety and shelf life. However, heat treatment induces detrimental effects like cooked flavor, texture change, and alteration in sensory attributes. These disadvantages encouraged the food industry to adopt non-thermal food processing technologies. Cold plasma is a promising non-thermal food processing method that uses charged, highly reactive gaseous molecules and species to inactivate contaminating microorganisms present in foods. Thus, it has attracted the attention of scientists globally. This review gives the reader an overview of cold plasma technology fundamentals and the detailed mechanism of interaction of reactive plasma species with the polyphenol compounds (simple phenolic acid, individual phenolic compounds, flavonoids, and anthocyanin) present in food. The impact of cold plasma on polyphenol compounds mainly depends on the food matrix and plasma process parameters, viz. voltage, feed gas, and treatment time. Among various polyphenols, flavonoids are degraded faster because of their high ability to scavenge plasma-generated free radicals. The reactive species cause oxidative degradation, double bond cleavage of polyphenol compounds, and aid in the extraction of phenolic compounds. The cold plasma technology has both positive and negative impacts on polyphenol concentration.

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“…Among the six industries, only the medicine industry has included nitrobenzene in its regulation (Supplementary Table S3). Nitrobenzene is an essential raw material for producing dyes, resins, explosives, pesticides and so on (Min, et al, 2022), so it was likely that nitrobenzene comes from other industries with small wastewater discharge but high nitrobenzene content (such as petrochemical industry, etc. ), or from agricultural pollution sources.…”

Section: List Of Regional Key Industrial Enterprisesmentioning

confidence: 99%

Identification of regional industrial priority pollutants in surface water: A field study in Taihu Lake Basin

Kong

Chen

Zhou

et al. 2022

Front. Environ. Sci.

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The current water environment management of China has gradually shifted from reaching water quality standards to preserving water ecological health, and the control focus has extended from traditional nitrogen and phosphorus pollutants to micropollutants, such as heavy metals and emerging pollutants. However, the precise traceability and regulatory system of micropollutants in different regions’ watersheds was not yet mature. A five-step strategy of risk assessment and management was proposed this study to successfully construct a list of industrial priority pollutants and a list of 376 priority control discharge enterprises in 13 administrative regions of China’s Taihu Lake Basin. Firstly, a preliminary list of 78 pollutants was determined with reference to the emission standards of major regional industrial pollution sources, relevant national environmental regulations and literature reports. Secondly, 22 types of priority control pollutants were re-screened based on the analytical results of surface water samples obtained from 26 monitoring sites in the study area. Then the environmental risk values of the re-screened pollutants were calculated referring to the Chemical Hazard Evaluation for Management Strategy (CHEMS-1) method. Next, the regional environmental risk baseline value was determined and the risk value equivalent (EY) for each pollutant was calculated. Finally, according to the EY results, the regional priority control pollutants were identified, and the priority control discharge enterprises were confirmed retroactively. The results of this study can provide methodological support and a scientific basis for the precise control of micropollutants in surface water from differentiated regions.

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Transformation of phenol and nitrobenzene by superoxide radicals: Kinetics and mechanisms

Cited by 37 publications

References 58 publications

Bimolecular versus Trimolecular Reaction Pathways for H₂O₂ with Hypochlorous Species and Implications for Wastewater Reclamation

Bimolecular versus Trimolecular Reaction Pathways for H₂O₂ with Hypochlorous Species and Implications for Wastewater Reclamation

Effect of cold plasma on different polyphenol compounds: A review

Identification of regional industrial priority pollutants in surface water: A field study in Taihu Lake Basin

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Transformation of phenol and nitrobenzene by superoxide radicals: Kinetics and mechanisms

Cited by 37 publications

References 58 publications

Bimolecular versus Trimolecular Reaction Pathways for H2O2 with Hypochlorous Species and Implications for Wastewater Reclamation

Bimolecular versus Trimolecular Reaction Pathways for H2O2 with Hypochlorous Species and Implications for Wastewater Reclamation

Effect of cold plasma on different polyphenol compounds: A review

Identification of regional industrial priority pollutants in surface water: A field study in Taihu Lake Basin

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Product

Resources

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Bimolecular versus Trimolecular Reaction Pathways for H₂O₂ with Hypochlorous Species and Implications for Wastewater Reclamation

Bimolecular versus Trimolecular Reaction Pathways for H₂O₂ with Hypochlorous Species and Implications for Wastewater Reclamation