Further understanding the role of hydroxylamine in transformation of reactive species in Fe(II)/peroxydisulfate system

Li, Zhuoyu; Liu, Yu-Lei; He, Peinan; Zhang, Xin; Wang, Lu; Gu, Haiteng; Zhang, Hao-Chen

doi:10.1016/j.cej.2021.129464

Cited by 29 publications

(4 citation statements)

References 44 publications

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“…Li et al 4 investigated the activation of PDS by the Fe(II)/ hydroxylamine system and identified that the complexation reaction between Fe(III) and hydroxylamine exhibits the highest energy barrier, which serves as a rate-limiting step for sulfate radical production. Xu et al 1 investigated the catalytic activation of O 3 by the Co-ZFO@Mn-CN composite catalyst and discovered that the catalytically generated H 2 O 2 could form a Mn−OX complex on the material's surface.…”

Section: Esp-based Methodmentioning

confidence: 99%

“…The activation of oxidants typically involves multiple chain reactions. By performing a transition state search for each step in the reaction, the mechanism of the chain reaction can be analyzed, and combining this with energy barrier calculations allows for further analysis of regioselectivity. ,,,− …”

Section: Reactive Species Generationmentioning

confidence: 99%

“…Advanced oxidation processes (AOPs), including ozonation, , Fenton/Fenton-like reactions, , photocatalysis, , and sulfate-radical-based AOPs (SR-AOPs), , are widely recognized as the most effective technologies for removing refractory organic pollutants. The core of the traditional advanced oxidation theory system lies in free radicals.…”

Section: Introductionmentioning

confidence: 99%

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DFT Calculation of Nonperiodic Small Molecular Systems to Predict the Reaction Mechanism of Advanced Oxidation Processes: Challenges and Perspectives

et al. 2023

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Advanced oxidation processes (AOPs) have a broad range of potential applications in the treatment of emerging refractory emerging pollutants. However, due to the presence of highly reactive substances such as free radicals that are difficult to capture, it is challenging to investigate the mechanism of AOPs at the elementary reaction level. The conventional methods, such as electron spin resonance (ESR), free radical quantification, and free radical quenching, are plagued by systematic issues that have led to bottlenecks in the field of AOP studies. The development of computational chemistry theory and computer performance provides a new method to study the mechanism of AOPs through density functional theory (DFT) calculation. Due to its excellent cost–performance benefit, DFT calculations for aperiodic small molecules have become popular in the field of AOPs. In this paper, a comprehensive review is presented on the applications of DFT calculations for predicting active sites and exploring reaction selectivity and oxidant activation mechanisms. A systematic classification of methods related to molecular descriptors and transition states is provided. Furthermore, some current research issues are identified, and future development prospects and challenges are discussed.

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Section: Esp-based Methodmentioning

confidence: 99%

Section: Reactive Species Generationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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DFT Calculation of Nonperiodic Small Molecular Systems to Predict the Reaction Mechanism of Advanced Oxidation Processes: Challenges and Perspectives

et al. 2023

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“…Also, HA derivatives such as N -chloro- N -(chloromethyl)hydroxylamine and methylhydroxylamine could be formed during the oxidation of methylamine by UV/chlorine or Fe(VI), respectively. , HA derivatives were also demonstrated to be able to activate H 2 O 2 to produce reactive species . In addition, HA (0.05–1 mM) was usually used as a reductant in the Fe(II)/PDS or Fe(III)/PDS process to accelerate the redox cycle of Fe(III)/Fe(II), , in which the reaction of PDS with HA also occurs. Therefore, the activation of PDS by HA and HA derivatives commonly occurs in water treatment by PDS-based AOPs, in which the formation of toxic nitro(so) products by RNS needs to be seriously considered.…”

Section: Conclusion and Engineering Significancementioning

confidence: 99%

Interaction of Persulfate and Hydroxylamine Produces Highly Reactive Species in Aqueous Systems

Chen

Huang

et al. 2023

ACS EST Eng.

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Activation of persulfate is a hot topic in environmental remediation via generating reactive species such as SO 4•− and 1 O 2 . This study investigated the activation of peroxydisulfate (PDS) by HA with respect to the formation mechanisms of reactive species and their roles in contaminant transformation. SO 4•− , HO • , and reactive nitrogen species (RNS, e.g., • NO, • NO 2 , and NH 2 O • ) were proved to be predominant reactive species in the HA/PDS system by electron paramagnetic resonance analysis and radical scavenging tests. The reaction stoichiometric ratio of HA to PDS was about 0.63, involving two major steps: HA initially reacted with PDS to generate SO 4•− and NH 2 O • , and NH 2 O • further reacted with PDS to form SO 4•− and HNO. Ultimately, N 2 O was the major product of HA via the dimerization of HNO. • NO was formed via the reactions of HNO with O 2 and HO • , and • NO 2 could be formed via the reaction of SO 4•− and NO 2 − . In the HA/PDS system, SO 4•− and HO • primarily contributed to the degradation kinetic of carbamazepine, while RNS also played important roles in the transformation pathways of carbamazepine, resulting in the formation of nitroso compounds. As pH increased from 2 to 7, the removal rate of carbamazepine was highest at pH 3−4 (66−69% at 60 min), which is mainly due to NH 2 OH showing higher activation efficiency for PDS but faster consumption for SO 4•− and HO • compared to NH 3 OH + . This study broadens the understanding of peroxide activation by HA and demonstrates the important roles of formed RNS in contaminant transformation.

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Study on the synthesis of soluble copolymer polyarylate from asymmetric bisphenol A derivative (2,2‐bis(4‐hydroxyphenyl)butane/9,9‐bis(4‐hydroxyphenyl)fluorene) monomer

Wang

Liu

Wang

et al. 2023

J of Applied Polymer Sci

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A series of polyarylates composed of different bisphenol monomers were synthesized by interfacial polymerization using 9,9‐bis(4‐hydroxyphenyl)fluorene (BHPF), 2,2‐bis(4‐hydroxyphenyl)butane (BPB), terephthaloyl chloride (TPC), and isophthaloyl chloride (IPC) as raw materials. The DFT calculations showed that the energy required for the reaction of BHPF with TPC/IPC was between 15.82 and 16.04 Kcal/mol, which was higher than the energy required for the reaction of BPB with TPC/IPC of 8.05–8.40 Kcal/mol. The solubility test showed that the solubility of BHPF‐BPB‐type polyarylate was better than that of BPB‐type polyarylate in various organic solvents with Tg ranging from 199.3 to 215.0°C, indicating that the solubility was improved while increasing the Tg of the products. The weight loss (T5%) and maximum weight loss (Tmax) of BHPF‐BPB‐type polyarylates under N2 atmosphere ranged from 464.6–489.4°C and 521.7–534.6°C, indicating good thermal stability. The tensile strength of the BHPF‐BPB‐type polyarylates ranged from 53.21 to 61.23 MPa, Young's modulus ranged from 1479.66 to 1867.23 MPa and elongation at break ranged from 19.5% to 30.1%. The mechanical property test showed that the BHPF‐BPB‐type polyarylates have high tensile strength. These characteristics indicate that BHPF‐BPB‐type polyarylates have a very broad potential for application in engineering plastics.

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Further understanding the role of hydroxylamine in transformation of reactive species in Fe(II)/peroxydisulfate system

Cited by 29 publications

References 44 publications

DFT Calculation of Nonperiodic Small Molecular Systems to Predict the Reaction Mechanism of Advanced Oxidation Processes: Challenges and Perspectives

DFT Calculation of Nonperiodic Small Molecular Systems to Predict the Reaction Mechanism of Advanced Oxidation Processes: Challenges and Perspectives

Interaction of Persulfate and Hydroxylamine Produces Highly Reactive Species in Aqueous Systems

Study on the synthesis of soluble copolymer polyarylate from asymmetric bisphenol A derivative (2,2‐bis(4‐hydroxyphenyl)butane/9,9‐bis(4‐hydroxyphenyl)fluorene) monomer

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