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Study on heterogeneous OH oxidation of 3-methyltetraol sulfate in the atmosphere under high NO conditions
RSC Advances ( IF 3.9 ) Pub Date : 2022-08-01 , DOI: 10.1039/d2ra02958h
Chuanen Guo 1 , Luyao Xu 2 , Chenxi Zhang 3
Affiliation  

Organosulfates (OSs), also known as organic sulfate esters, are ubiquitous in atmospheric particles and used as secondary organic aerosol (SOA) markers. However, the chemical transformation mechanism of these OSs remains unclear. Therefore, we investigated the heterogeneous OH oxidation of 3-methyltetraol sulfate (3-MTS), which is one of the most abundant particulate organosulfates, by using quantum chemical and kinetic calculations. 3-MTS can easily undergo abstraction reaction with OH radicals, and the reaction rate constant is about 7.87 × 10−12 cm3 per molecule per s. The generated HCOOH, CH3COOH, HCHO, CH3CHO and 2-methyl-2,3-dihydroxypropionic acid are low-volatility species with increased water solubility, which are the main components of SOA. In addition, the OH radicals obtained from the reaction can continue to promote the oxidation reaction. The results of this study provide insights into the heterogeneous OH reactivity of other organosulfates in atmospheric aerosols, and it also provides a new understanding of the conversion of sulfur (S) between its organic and inorganic forms during the heterogeneous OH oxidation of organic sulfates.

中文翻译:


高NO条件下大气中3-甲基四醇硫酸盐非均相OH氧化研究



有机硫酸盐 (OS) 也称为有机硫酸酯,在大气颗粒中普遍存在,并用作二次有机气溶胶 (SOA) 标记物。然而,这些操作系统的化学转化机制仍不清楚。因此,我们通过量子化学和动力学计算研究了 3-甲基四醇硫酸盐 (3-MTS) 的非均相 OH 氧化,3-MTS 是最丰富的颗粒有机硫酸盐之一。 3-MTS很容易与OH自由基发生夺取反应,反应速率常数约为每分子每秒7.87×10 -12 cm 3 。生成的HCOOH、CH 3 COOH、HCHO、CH 3 CHO和2-甲基-2,3-二羟基丙酸是低挥发性物质,水溶性增加,是SOA的主要成分。此外,反应中得到的OH自由基可以继续促进氧化反应。这项研究的结果提供了对大气气溶胶中其他有机硫酸盐的非均相 OH 反应性的见解,也为有机硫酸盐的非均相 OH 氧化过程中硫(S)在有机形式和无机形式之间的转化提供了新的认识。
更新日期:2022-08-01
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