Hydrolysis of ketene catalysed by nitric acid and water in the atmosphere
Fang Xu A , Xing-Feng Tan B , Ze-Gang Dong A , Da-Sen Ren A C and Bo Long
A C
+ Author Affiliations
- Author Affiliations
A College of Materials Science and Engineering, Guizhou Minzu University, Guiyang, 550025, China.
B School of Mechatronics Engineering, Guizhou Minzu University, Guiyang, 550025, China.
C Corresponding authors. Email: dsren2017@sina.com; wwwltcommon@sina.com
Environmental Chemistry 17(6) 457-467 https://doi.org/10.1071/EN19202
Submitted: 14 July 2019 Accepted: 26 November 2019 Published: 18 February 2020
Environmental context. The detailed mechanism of hydrolysis of gas-phase ketene to form acetic acid is critical for understanding the formation of certain atmospheric contaminants. This study explores the effect of nitric acid and water on the hydrolysis of ketene in the atmosphere. The calculated results show that nitric acid is an effective catalyst in the hydrolysis of ketene to form acetic acid in atmospheric water-restricted environments.
Abstract. The gas-phase hydrolysis of ketene and the unimolecular reaction of 1,1-enediol catalysed by nitric acid and water have been investigated using quantum chemical methods and conventional transition state theory with Eckart tunnelling. The theoretical calculation results show that nitric acid exerts a strong catalytic effect on the hydrolysis of ketene in the gas-phase. The calculated energy barrier for the direct reaction mechanistic pathway is reduced from 42.10 kcal mol−1 in the reaction of ketene with water to 3.40 kcal mol−1 in the reaction of ketene with water catalysed by HNO3. The catalytic ability of nitric acid is further proven in the hydrogen shift reaction of 1,1-enediol because the energy barrier of the unimolecular reaction of 1,1-enediol is decreased from 44.92 kcal mol−1 to −4.51 kcal mol−1. In addition, the calculated results indicate that there is competition between the direct and indirect mechanistic pathways with the increase of additional water molecules in the reaction of ketene with water catalysed by HNO3 and (H2O)n (n = 1, 2). The calculated kinetics results show that the CH2=C=O + H2O + HNO3 reaction is significant in the gas phase of the atmosphere and the other reactions are negligible owing to the slow reaction rates. However, compared with the CH2=C=O + OH reaction, the CH2=C=O + H2O + HNO3 reaction is very slow and cannot compete with the CH2=C=O + OH reaction. CH2=C=O + OH is the main elimination pathway of ketene in the gas phase of the atmosphere. Our findings reveal that acetic acid may be formed through the hydrolysis of ketene in atmospheric water-restricted environments of the surfaces of aqueous, aerosol and cloud droplets.
Additional keywords: kinetics, reaction mechanism.
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