Degradation of p-aminobenzoic acid by peroxymonosulfate and evolution of effluent organic matter: The effect of chloride ion

Zhang, Yao; Wang, Boji; Fang, Keyu; Qin, Yuyang; Li, Hongjing; Du, Jiong

doi:10.1016/j.cej.2021.128462

Cited by 31 publications

(5 citation statements)

References 43 publications

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“…11 Here we report an additional 37 publications that have mechanisms including this loop. 51,64,65,[67][68][69][70][71][81][82][83]85,[87][88][89][90][92][93][94][95]97,[99][100][101][102][103][104][105][106][108][109][110][111][112][113]118,119 In our previous report we showed that correcting Loop ''D'' by supplying the requisite value for the reverse rate constant in the first step had no effect on the simulations of the overall mechanism in one of the publications. This outcome was traced to the fact that the first step could be eliminated entirely without affecting the results of the simulation.…”

Section: Subsequent Reports With Illegal Loopsmentioning

confidence: 99%

“…Two examples of published illegal loops involving HClOH˙ are discussed below. A total of 18 such illegal loops have been published, 10,18,20,21,23,26,27,30–33,35,39,40,46–118 and these are described in the ESI †…”

Section: Subsequent Reports With Illegal Loopsmentioning

confidence: 99%

“…In addition to the 24 publications previously identified as having illegal Loop 7 (“E”), it also appears in 26 newly identified publications. 23,30,32,35,40,68,70,81,82,85,89,90,92,96,99–104,108–113,117,119 The rate constants in Xiang et al 2022 require a value of 5.7 × 10 11 M −1 s −1 for the reverse of the first step. 117 Simulations of Loop 7 (“E”) at pH 3 with 1 mM Cl − and 1 μM show that the steady-state concentration of HClOH˙ changes from 9.8 × 10 −14 M to 2.6 × 10 −10 M when the reverse rate constant of the first step is increased from zero to its required value.…”

Section: Subsequent Reports With Illegal Loopsmentioning

confidence: 99%

See 2 more Smart Citations

Misconceptions about the chemistry of aqueous chlorine atoms and HClOH˙(aq), and a revised mechanism for the photochemical peroxydisulfate/chloride reaction

Stanbury

2022

Phys. Chem. Chem. Phys.

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Section: Subsequent Reports With Illegal Loopsmentioning

confidence: 99%

Section: Subsequent Reports With Illegal Loopsmentioning

confidence: 99%

Section: Subsequent Reports With Illegal Loopsmentioning

confidence: 99%

See 1 more Smart Citation

Misconceptions about the chemistry of aqueous chlorine atoms and HClOH˙(aq), and a revised mechanism for the photochemical peroxydisulfate/chloride reaction

Stanbury

2022

Phys. Chem. Chem. Phys.

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“…[86][87][88] From a thermodynamic perspective, Cl − can even be further oxidized to ClO − or ClO 3 − when the voltage is high enough. [89] Due to the presence of dissolved oxygen in the feed water, the reduction of O 2 may occur at the cathode. The possible reduction process is shown in the following equation:…”

Section: Operation Modesmentioning

confidence: 99%

Recent Progress and Challenges in Faradic Capacitive Desalination: From Mechanism to Performance

Hao

Sun

Chen

et al. 2023

Small

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Due to substantial consumption and widespread contamination of the available freshwater resources, green, economical, and sustainable water recycling technologies are urgently needed. Recently, Faradic capacitive deionization (CDI), an emerging desalination technology, has shown great desalination potential due to its high salt removal ability, low consumption, and hardly any co‐ion exclusion effect. However, the ion removal mechanisms and structure–property relationships of Faradic CDI are still unclear. Therefore, it is necessary to summarize the current research progress and challenges of Faradic CDI. In this review, the recent progress of Faradic CDI from five aspects is systematically reviewed: cell architectures, desalination mechanisms, evaluation indicators, operation modes, and electrode materials. The working mechanisms of Faradic CDI are classified as insertion reaction, conversion reaction, ion‐redox species interaction, and ion‐redox couple interaction in the electrolytes. The intrinsic and desalination properties of a series of Na+ and Cl− capturing materials are described in detail in terms of design concepts, structural analysis, and synthesis modulation. In addition, the effects of different cell architectures, operation modes, and electrode materials on the desalination performance of Faradic CDI are also investigated. Finally, the work summarizes the challenges remaining in Faradic CDI and provides the prospects and directions for future development.

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“…Besides, aminobenzoic acid is a pollutant. Its remediation (or removal) has been the subject of several investigations [ 1 – 6 ]. Therefore, to understand the adsorption process of aminobenzoic acid, studying its interactions with water molecules surrounding it becomes crucial.…”

Section: Introductionmentioning

confidence: 99%

Hydration of $$p-$$aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters

Anni,

Amika Mbema,

Malloum

et al. 2024

J Mol Model

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Context Micro-hydration of the aminobenzoic acid is essential to understand its interaction with surrounding water molecules. Understanding the micro-hydration of the aminobenzoic acid is also essential to study its remediation from wastewater. Therefore, we explored the potential energy surfaces (PESs) of the para-aminobenzoic acid-water clusters, ABW$$_n$$ n , $$n=1-10$$ n = 1 - 10 , to study the microsolvation of the aminobenzoic acid in water. In addition, we performed a quantum theory of atoms in molecules (QTAIM) analysis to identify the nature of non-covalent bondings in the aminobenzoic acid-water clusters. Furthermore, temperature effects on the stability of the located isomers have been examined. The located structures have been used to calculate the hydration free energy and the hydration enthalpy of the aminobenzoic acid using the cluster continuum solvation model. The hydration free energy and the hydration enthalpy of the aminobenzoic acid at room temperature are evaluated to be −7.0 kcal/mol and −18.1 kcal/mol, respectively. The hydration enthalpy is in perfect agreement with a previous experimental estimate. Besides, temperature effects on the calculated hydration enthalpy and free energy are reported. Finally, we calculated the gas phase binding energies of the most stable structures of the ABW$$_n$$ n clusters using twelve functionals of density functional theory (DFT), including empirical dispersion. The DFT functionals are benchmarked against the DLPNO-CCSD(T)/CBS. We have found that the three most suitable DFT functionals are classified in the following order: PW6B95D3 > MN15 > $$\omega $$ ω B97XD. Therefore, the PW6B95D3 functional is recommended for further study of the aminobenzoic acid-water clusters and similar systems. Methods The exploration started with classical molecular dynamics simulations followed by complete optimization at the PW6B95D3/def2-TZVP level of theory. Optimizations are performed using Gaussian 16 suite of codes. QTAIM analysis is performed using the AIMAll program.

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Degradation of p-aminobenzoic acid by peroxymonosulfate and evolution of effluent organic matter: The effect of chloride ion

Cited by 31 publications

References 43 publications

Misconceptions about the chemistry of aqueous chlorine atoms and HClOH˙(aq), and a revised mechanism for the photochemical peroxydisulfate/chloride reaction

Misconceptions about the chemistry of aqueous chlorine atoms and HClOH˙(aq), and a revised mechanism for the photochemical peroxydisulfate/chloride reaction

Recent Progress and Challenges in Faradic Capacitive Desalination: From Mechanism to Performance

Hydration of $$p-$$aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters

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