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Gas-phase hydration of glyoxylic acid: Kinetics and atmospheric implications
Liu, Ling1; Zhang, Xiuhui1; Li, Zesheng1; Zhang, Yunhong1; Ge, Maofa2
2017-11-01
Source PublicationCHEMOSPHERE
Volume186Pages:430-437
AbstractOxocarboxylic acids are one of the most important organic species found in secondary organic aerosols and can be detected in diverse environments. But the hydration of oxocarboxylic acids in the atmosphere has still not been fully understood. Neglecting the hydration of oxocarboxylic acids in atmospheric models may be one of the most important reasons for the significant discrepancies between field measurements and abundance predictions of atmospheric models for oxocarboxylic acids. In the present paper, glyoxylic acid, as the most abundant oxocarboxylic acids in the atmosphere, has been selected as an example to study whether the hydration process can occur in the atmosphere and what the kinetic process of hydration is. The gas-phase hydration of glyoxylic acid to form the corresponding geminal diol and those catalyzed by atmospheric common substances (water, sulfuric acid and ammonia) have been investigated at the CCSD(T)-F12/cc-pVDZ-F12//M06-2X/6-311++G(3df,3pd) level of theory. The contour map of electron density difference of transition states have been further analyzed. It is indicated that these atmospheric common substances can all catalyze on the hydration to some extent and sulfuric acid is the most effective reducing the Gibbs free energy of activation to 9.48 kcal/mol. The effective rate constants combining the overall rate constants and concentrations of the corresponding catalysts have shown that water and sulfuric acid are both important catalysts and the catalysis of sulfuric acid is the most effective for the gas-phase hydration of glyoxylic acid. This catalyzed processes are potentially effective in coastal regions and polluted regions. (C) 2017 Elsevier Ltd. All rights reserved.
KeywordGlyoxylic Acid Hydration In The Atmosphere Catalyzed By Atmospheric Common Substances Mechanism And Kinetics Effective Rate Constant Coastal And Polluted Regions
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/41273
Collection分子动态与稳态结构实验室
Affiliation1.Beijing Inst Technol, Sch Chem & Chem Engn, Key Lab Cluster Sci, Minist Educ China, Beijing 100081, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, BNLMS, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Liu, Ling,Zhang, Xiuhui,Li, Zesheng,et al. Gas-phase hydration of glyoxylic acid: Kinetics and atmospheric implications[J]. CHEMOSPHERE,2017,186:430-437.
APA Liu, Ling,Zhang, Xiuhui,Li, Zesheng,Zhang, Yunhong,&Ge, Maofa.(2017).Gas-phase hydration of glyoxylic acid: Kinetics and atmospheric implications.CHEMOSPHERE,186,430-437.
MLA Liu, Ling,et al."Gas-phase hydration of glyoxylic acid: Kinetics and atmospheric implications".CHEMOSPHERE 186(2017):430-437.
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