Understanding the catalytic role of oxalic acid in SO 3 hydration to form H 2SO 4 in the atmosphere

Lv, Guochun; Sun, Xiaomin; Zhang, Chenxi; Li, Mei

The hydration of inline-formulaSO3 plays an important role in atmospheric sulfuric acid formation. Some atmospheric species can be involved in and facilitate the reaction. In this work, using quantum chemical calculations, we show that oxalic acid, the most common dicarboxylic acid in the atmosphere, can effectively catalyze the hydration of inline-formulaSO3. The energy barrier of the inline-formulaSO3 hydration reaction catalyzed by oxalic acid (cTt, tTt, tCt and cCt conformers) is a little higher or less than 1 kcal molinline-formula−1, which is lower than the energy barrier of 5.17 kcal molinline-formula−1 for water-catalyzed inline-formulaSO3 hydration. Compared with the rates of the inline-formulaSO3 hydration reaction catalyzed by oxalic acid and water, it can be found that in the upper troposphere the OA-catalyzed inline-formulaSO3 hydration can play an important role in promoting inline-formulaSO3 hydration. It leads us to conclude that the involvement of oxalic acid in inline-formulaSO3 hydration to form inline-formulaH2SO4 is significant in the atmosphere.

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Lv, Guochun / Sun, Xiaomin / Zhang, Chenxi / et al: Understanding the catalytic role of oxalic acid in SO3 hydration to form H2SO4 in the atmosphere. 2019. Copernicus Publications.

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