DOI: 10.1016/j.atmosenv.2014.12.044
Scopus记录号: 2-s2.0-84919782242
论文题名: Theoretical investigation on the role of mineral dust aerosol in atmospheric reaction: A case of the heterogeneous reaction of formaldehyde with NO2 onto SiO2 dust surface
作者: Ji Y ; , Wang H ; , Li G ; , An T
刊名: Atmospheric Environment
ISSN: 0168-2563
EISSN: 1573-515X
出版年: 2015
卷: 103 起始页码: 207
结束页码: 214
语种: 英语
英文关键词: Atmospheric reactions
; Heterogeneous
; Mechanism
; Mineral dust
; Theoretical model
Scopus关键词: Atmospheric chemistry
; Atmospheric temperature
; Electronic states
; Formaldehyde
; Mechanisms
; Minerals
; Nitrogen oxides
; Quantum chemistry
; Reaction rates
; Atmospheric reactions
; Atmospheric transformation
; Canonical variational transition-state theories
; Heterogeneous
; Mineral dust
; Quantum chemical approach
; Theoretical investigations
; Theoretical modeling
; Dust
; formaldehyde
; hydrogen
; inorganic compound
; monomer
; nitrogen dioxide
; silicic acid
; silicon dioxide
; siloxane
; aerosol
; atmospheric correction
; desert
; dust
; formaldehyde
; heterogeneity
; mineral
; numerical model
; oxide
; theoretical study
; adsorption
; air temperature
; altitude
; Article
; atmosphere
; conformation
; controlled study
; density functional theory
; energy
; geometry
; hydrogen bond
; mineral dust
; reaction analysis
; surface property
; temperature dependence
Scopus学科分类: Environmental Science: Water Science and Technology
; Earth and Planetary Sciences: Earth-Surface Processes
; Environmental Science: Environmental Chemistry
英文摘要: The role of mineral dusts on the heterogeneous reaction of formaldehyde with NO2 was investigated using a quantum chemical approach. SiO2 was selected as a model of mineral dust to investigate the heterogeneous reaction mechanism and kinetics because the mineral dust is comprised of ~60% of SiO2. Compared with NO2, formaldehyde was easily adsorbed onto SiO2 model, indicating SiO2 was a sink for formaldehyde. Further data showed that the presence of SiO2 reduced the reaction barrier, but did not change reaction mechanism. The kinetics calculation using the canonical variational transition state theory plus small curvature tunneling correction showed that the presence of SiO2 could accelerate the atmospheric reaction rate of formaldehyde with NO2 to produce HONO. The effect of the altitudes was also considered, and the heterogeneous reaction rate decreased with increasing the altitude due to the atmospheric temperature decrease, suggesting that the degradation of atmospheric HCHO onto available mineral dusts might be competitive with the corresponding homogeneous reaction, especially in dusty urban and desert environments. This work can lay the foundation on the atmospheric heterogeneous reaction of VOCs, probe the role of mineral dust and establish the atmospheric transformation models, to better understand pollution mechanism. © 2014 Elsevier Ltd. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/82069
Appears in Collections: 气候变化事实与影响
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作者单位: State Key Laboratory of Organic Geochemistry, Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou, China; University of Chinese Academy of Sciences, Beijing, China
Recommended Citation:
Ji Y,, Wang H,, Li G,et al. Theoretical investigation on the role of mineral dust aerosol in atmospheric reaction: A case of the heterogeneous reaction of formaldehyde with NO2 onto SiO2 dust surface[J]. Atmospheric Environment,2015-01-01,103