Analysis of reaction products formed in the gas phase reaction of E,E-2,4-hexadienal with atmospheric oxidants: Reaction mechanisms and atmospheric implications

Colmenar, Inmaculada; Martín, P.; Cabañas, Beatriz; Salgado, Sagrario; Martı́nez, Ernesto

doi:10.1016/j.atmosenv.2017.12.027

Cited by 6 publications

(2 citation statements)

References 28 publications

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“…The broad absorption peak at 3000–3500 cm –1 was assigned to the stretching vibration of the intermolecular O–H bond, while the flexural vibrations of the OH in free water was related to the peak at 1650 cm –1 . Then, the peak around 1383 cm –1 could be assigned to the nitrate radical residue from the reactant . The peaks at 924 and 850 cm –1 were derived from the bending vibration and stretching vibration of O–V–O, respectively. , The symmetrical and asymmetrical stretching vibration peaks of the V–O bond were assigned to 700 and 500 cm –1 , respectively.…”

Section: Resultsmentioning

confidence: 99%

“…48 Then, the peak around 1383 cm −1 could be assigned to the nitrate radical residue from the reactant. 49 The peaks at 924 and 850 cm −1 were derived from the bending vibration and stretching vibration of O−V−O, respectively. 50,51 The symmetrical and asymmetrical stretching vibration peaks of the V−O bond were assigned to 700 and 500 cm −1 , respectively.…”

Section: Resultsmentioning

confidence: 99%

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Design and Application of Ag₃PO₄@Ag₄V₂O₇ Z-Scheme Photocatalysts with a Micro-Nano Tube-Cluster Structure for the Co-Degradation of Nitrate and Ammonia in Wastewater

Zhou

Wang

et al. 2019

Ind. Eng. Chem. Res.

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Water eutrophication due to the discharge of nitrogen-containing wastewater has aroused widespread concern around the world, and photocatalysis is confirmed a promising method to dispose the problem. Nonetheless, co-degradation of ammonia nitrogen and nitrate nitrogen is still nerve-wracking. In this work, the Ag3PO4@Ag4V2O7 Z-scheme photocatalysts with a micro-nano tube-cluster structure were designed by a facile in situ growth method, which realized concurrent removal of nitrate and ammonia in wastewater, without the addition of hole scavengers or electron scavengers, due to its high redox ability. The experimental results demonstrated that P@V1 composites showed superior rate (2.79 times enhancement) and higher conversion (3.00 times enhancement) compared with the pure Ag4V2O7 crystals for ammonia degradation and the pure Ag3PO4 crystals for nitrate reduction, respectively. Therefore, Z-scheme photocatalysts offer a new thought for co-degradation of low concentrations of nitrogenous contaminated water.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Design and Application of Ag₃PO₄@Ag₄V₂O₇ Z-Scheme Photocatalysts with a Micro-Nano Tube-Cluster Structure for the Co-Degradation of Nitrate and Ammonia in Wastewater

Zhou

Wang

et al. 2019

Ind. Eng. Chem. Res.

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Theoretical study on the atmospheric degradation mechanism and subsequent products of E,E‐2,4‐hexadienal with hydroxyl radical

Sun

Yao

Tang

et al. 2020

Int J of Quantum Chemistry

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E,E‐2,4‐hexadienal is probably a precursor of secondary organic aerosol (SOA) and plays an important role in the atmospheric chemistry. Its main degradation routs are the reactions with OH, Cl, NO3 as well as photolysis. Atmospheric hydroxyl radical, as the most important oxidant, generally controls the removal of volatile organic compounds in the atmosphere. Thus, the quantum chemical calculations are used to investigate the reaction mechanism of E,E‐2,4‐hexadienal with hydroxyl radical, which would give us a better understanding for the main degradation products. The reaction paths of E,E‐2,4‐hexadienal with OH radical have been calculated accurately by using the BMC‐CCSD//M06‐2X/6‐311G (d, p) level at atmospheric pressure and room temperature. There are six hydrogen abstraction and four carbon addition paths at the first stages of this reaction. Due to the low energy barrier and exothermic reaction, the ten paths would contribute to the total reaction. Furthermore, the peroxy (RO2) and alkoxy (RO) radicals from the most important adduct IM1(CH3CHOHCHCHCHCHO) would be formed in the atmospheric environment. Hence, the reaction mechanism of the peroxy radical (CH3CHOHCHO2CHCHCHO) with NO, NO2, HO2, and self‐reaction have been also studied by using the same quantum chemical methods. And the reaction paths of alkoxy radical (CH3CHOHCHOCHCHCHO) have been also originally studied. It is found that the subsequent reactions play a key role in the cycling of atmospheric radicals, production of ozone, and SOA formation. What is more, the reaction mechanism of this study accords with the reported experimental observations. Meanwhile, the theoretical rate constant of 1.05 × 10−10 cm3 molecule−1 s−1 of E,E‐2,4‐hexadienal with OH reaction at 298 K is close to experimental data. The atmospheric lifetime of E,E‐2,4‐hexadienal with OH radical is about 2.6 h at 298 K. This study provides insight into the transformation of E,E‐2,4‐hexadienal in the atmospheric environment.

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Computational investigation on mechanisms and kinetics of gas-phase reactions of 4-hydroxy-2-pentanone (4H2P) with hydroxyl radicals and subsequent reactions of CH3C(O)CH2C·(OH)CH3 radical

Guleria

Subramanian

2022

Theor Chem Acc

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Analysis of reaction products formed in the gas phase reaction of E,E-2,4-hexadienal with atmospheric oxidants: Reaction mechanisms and atmospheric implications

Cited by 6 publications

References 28 publications

Design and Application of Ag₃PO₄@Ag₄V₂O₇ Z-Scheme Photocatalysts with a Micro-Nano Tube-Cluster Structure for the Co-Degradation of Nitrate and Ammonia in Wastewater

Design and Application of Ag₃PO₄@Ag₄V₂O₇ Z-Scheme Photocatalysts with a Micro-Nano Tube-Cluster Structure for the Co-Degradation of Nitrate and Ammonia in Wastewater

Theoretical study on the atmospheric degradation mechanism and subsequent products of E,E‐2,4‐hexadienal with hydroxyl radical

Computational investigation on mechanisms and kinetics of gas-phase reactions of 4-hydroxy-2-pentanone (4H2P) with hydroxyl radicals and subsequent reactions of CH3C(O)CH2C·(OH)CH3 radical

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Analysis of reaction products formed in the gas phase reaction of E,E-2,4-hexadienal with atmospheric oxidants: Reaction mechanisms and atmospheric implications

Cited by 6 publications

References 28 publications

Design and Application of Ag3PO4@Ag4V2O7 Z-Scheme Photocatalysts with a Micro-Nano Tube-Cluster Structure for the Co-Degradation of Nitrate and Ammonia in Wastewater

Design and Application of Ag3PO4@Ag4V2O7 Z-Scheme Photocatalysts with a Micro-Nano Tube-Cluster Structure for the Co-Degradation of Nitrate and Ammonia in Wastewater

Theoretical study on the atmospheric degradation mechanism and subsequent products of E,E‐2,4‐hexadienal with hydroxyl radical

Computational investigation on mechanisms and kinetics of gas-phase reactions of 4-hydroxy-2-pentanone (4H2P) with hydroxyl radicals and subsequent reactions of CH3C(O)CH2C·(OH)CH3 radical

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Design and Application of Ag₃PO₄@Ag₄V₂O₇ Z-Scheme Photocatalysts with a Micro-Nano Tube-Cluster Structure for the Co-Degradation of Nitrate and Ammonia in Wastewater

Design and Application of Ag₃PO₄@Ag₄V₂O₇ Z-Scheme Photocatalysts with a Micro-Nano Tube-Cluster Structure for the Co-Degradation of Nitrate and Ammonia in Wastewater