Can Silica Particles Reduce Air Pollution by Facilitating the Reactions of Aliphatic Aldehyde and NO2?
This study investigated the heterogeneous atmospheric reactions of acetaldehyde, propanal, and butanal with NO2 onto silica (SiO2) clusters using a theoretical approach. By analyzing spectral features and adsorption parameters, the formation of hydrogen bonds and negative adsorption energies provide evidence that an efficient spontaneous uptake of aliphatic aldehydes onto SiO2 could occur. The atmospheric reaction mechanisms show that when aldehydes and NO2 react on the surface model, the H atom abstraction reaction from the aldehydic molecule by NO2 is an exclusive channel, forming nitrous acid and acyl radicals. This study included kinetics exploring the reaction of aldehydes with NO2 using a canonical variational transition state theory. The reaction rate constants are increased in the presence of SiO2 between the temperatures 217 and 298 K. This may explain how aldehydes can temporarily stay on mineral particles without chemical reactions. The results suggest that silica can depress the rate at which the studied aldehydes react with NO2 and possibly reduce air pollution generated by these atmospheric reactions.
State Key Laboratory of Organic Geochemistry and Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences , Guangzhou 510640, China.
Yuemeng
Y
Ji
State Key Laboratory of Organic Geochemistry and Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences , Guangzhou 510640, China.|University of Chinese Academy of Sciences , Beijing 100049, China.
Honghong
H
Wang
State Key Laboratory of Organic Geochemistry and Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences , Guangzhou 510640, China.
Jiangyao
J
Chen
State Key Laboratory of Organic Geochemistry and Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences , Guangzhou 510640, China.
Guiying
G
Li
State Key Laboratory of Organic Geochemistry and Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences , Guangzhou 510640, China.
Taicheng
T
An
School of Physics and Chemistry, Henan Polytechnic University , Jiaozuo 454000, PR China.
Xiaolei
X
Zhao