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https://doi.org/10.5194/egusphere-2023-2856
https://doi.org/10.5194/egusphere-2023-2856
06 Feb 2024
 | 06 Feb 2024

Measurement report: Rapid oxidation of phenolic compounds by O3 and HO: effects of air-water interface and mineral dust in tropospheric chemical processes

Yanru Huo, Mingxue Li, Xueyu Wang, Jianfei Sun, Yuxin Zhou, Yuhui Ma, and Maoxia He

Abstract. Environmental media affect the atmospheric oxidation processes of phenolic compounds (PhCs) released from biomass burning in the troposphere. Phenol (Ph), 4-hydroxybenzaldehyde (4-HBA), and vanillin (VL) are chosen as model compounds to investigate their reaction mechanism and kinetics at the air-water (A-W) interface, on TiO2 clusters, in the gas phase, and in bulk water using a combination of molecular dynamics simulation and quantum chemical calculations. Of them, Ph was the most reactive one. The occurrence percentages of Ph, 4-HBA, and VL staying at the A-W interface are ~72 %, ~68 %, and ~73 %, respectively. As the size of (TiO2)n clusters increases, the adsorption capacity decreases until n > 4, and beyond this, the capacity remains stable. A-W interface and TiO2 clusters facilitate Ph and VL reactions initiated by the O3 and HO, respectively. However, oxidation reactions of 4-HBA are little affected by environmental media because of its electron-withdrawing group. The O3- and HO•-initiated reaction rate constant (k) values follow the order of PhA-W > VLTiO2 > VLA-W > 4-HBAA-W > 4-HBATiO2 > PhTiO2 and VLTiO2 > PhA-W > VLA-W > 4-HBATiO2 > PhTiO2 > 4-HBAA-W, respectively. Some byproducts are more harmful than their parent compounds, so should be given special attention. This work provides key evidence for the rapid oxidation observed in the O3/HO + PhCs experiments at the A-W interface. More importantly, differences in oxidation of PhCs by different environmental media due to the impact of substituent groups were also identified.

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Yanru Huo, Mingxue Li, Xueyu Wang, Jianfei Sun, Yuxin Zhou, Yuhui Ma, and Maoxia He

Status: final response (author comments only)

Comment types: AC – author | RC – referee | CC – community | EC – editor | CEC – chief editor | : Report abuse
  • RC1: 'Comment on egusphere-2023-2856', Anonymous Referee #1, 19 Mar 2024
  • RC2: 'Comment on egusphere-2023-2856', Anonymous Referee #2, 25 Mar 2024
  • RC3: 'Comment on egusphere-2023-2856', Anonymous Referee #3, 07 Apr 2024
Yanru Huo, Mingxue Li, Xueyu Wang, Jianfei Sun, Yuxin Zhou, Yuhui Ma, and Maoxia He

Data sets

Measurement report: Rapid oxidation of phenolic compounds by O3 and HO•: effects of air-water interface and mineral dust in tropospheric chemical processes Yanru Huo, Mingxue Li, Xueyu Wang, Jianfei Sun, Yuxin Zhou, Yuhui Ma, and Maoxia He https://doi.org/10.5281/zenodo.10614650

Yanru Huo, Mingxue Li, Xueyu Wang, Jianfei Sun, Yuxin Zhou, Yuhui Ma, and Maoxia He

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Short summary
This work found that the A-W interface and TiO2 clusters promote the oxidation of phenolic compounds (PhCs) to varying degrees comparing with gas phase, and bulk water. Some by-products are more harmful than their parent compounds. This work provides important evidence for the rapid oxidation observed in the O3/HO + PhCs experiments at the A-W interface and in the mineral dust.