【摘 要】
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High levels of phenols have been observed in urban areas, and is of concern because of their potential harm to human health and wildlife. The sources for atmospheric phenol are mainly of anthropogenic
【机 构】
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华南理工大学化学与化工学院 广州 510640
【出 处】
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第19届中国大气环境科学与技术大会暨中国环境科学学会大气环境分会2012年学术年会
论文部分内容阅读
High levels of phenols have been observed in urban areas, and is of concern because of their potential harm to human health and wildlife. The sources for atmospheric phenol are mainly of anthropogenic origin. Atmospheric phenol is also formed with high yields from the reaction of benzene and OH radical, and alkyl-substituted phenols from the reactions of substituted benzenes. In the atmospheric, the phenolic compounds and their oxidation products in both gaseous and aqueous phases contribute significantly to secondary organic aerosol formation. The gas-phase oxidation of phenol in the atmosphere is initiated by its reaction with OH radical during the daylight hours and with NO3 during nighttime. For the gas-phase reaction of phenol and OH in presence of tens of ppm of NOx, products have been identified as catechol (1, 2-dihydroxybenzene), o-nitrophenol, and p-benzoquinone with the yield of 70~80% for catechol and only a few percent for others (Atkinson et al. , 1992; Olariu et al. , 2002; Berndt and Boge, 2003). The reaction of phenol and OH radical can proceed via OH additions to the aromatic ring and via phenolic H-abstraction. It has been suggested that the additions lead to the formation of catechol and nitrophenol, while the H-abstraction to benzoquinone in analogy to the mechanism of benzene oxidation mechanism. However, the mechanism has not received much confirmation. In this paper, we present a detailed theoretical investigation on the atmospheric oxidation mechanism of phenol based on ROCCSD(T)//DFT-BH&HLYP calculations. The mechanism is summarized in the chart below. The production of catechol is probably responsible for SOA formation in phenol oxidation.
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