Authors
Feng-Yang Bai, Xiao-Ming Song, Ting-Ting Meng, Shuang Ni, Ling Liu, An Ning, Zhen Zhao, Xiu-Hui Zhang
Published in
Environmental science & technology. Oct 22, 2025. Epub Oct 22, 2025.
Abstract
Phenyl sulfate (PhOSO3H), a key organosulfate in atmospheric particles, exerts significant impacts on air quality and human health, yet its formation mechanisms and role in aerosol nucleation remain unclear. Herein, we identify a novel pathway for PhOSO3H formation via reactions between phenol (PhOH) and SO3, catalyzed by prevalent atmospheric species (H2O, H2SO4, NH3, HCOOH, HNO3, and CH3NH2), through ab initio calculations and kinetic analysis. Our results reveal that these atmospheric constituents enhance PhOSO3H production, with alkaline molecules (NH3 and CH3NH2) exhibiting exceptional catalytic efficiency by rendering the reaction nearly barrierless. Importantly, NH3 and CH3NH2 further stabilize PhOSO3H to form clusters through hydrogen bonding and π-π, CH-π, and NH-π interactions, facilitating further nucleation. Moreover, we found that PhOSO3H-CH3NH2 nucleation proceeds without barriers under low-temperature conditions of 248.15 K. The nucleation rate enhanced by CH3NH2 exceeds that of NH3 by 5 orders of magnitude, though NH3's abundance (up to ppbv levels) in the atmosphere necessitates consideration of both CH3NH2- and NH3-enhanced PhOSO3H formation and nucleation. In the upper free troposphere, PhOSO3H-NH3 nucleation dominates due to CH3NH2 scarcity. This study provides mechanistic insights into PhOSO3H formation and its role in particle nucleation, advancing our knowledge of organosulfates in atmospheric chemistry and environmental impacts.
PMID:
41124593
Bibliographic data and abstract were imported from PubMed on 23 Oct 2025.
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