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Kinetics of the reaction of the simplest Criegee intermediate with ammonia: a combination of experiment and theory

文献类型：期刊论文

作者Dong, Wenrui2; Takahashi, Kaito3; Liu, Yiqiang1,2; Yin, Cangtao3; Smith, Mica C.3; Liu, Siyue1,2; Chen, Maodu1; Yang, Xueming2,7; Zhou, Xiaohu2,4,5; Xiao, Chunlei2
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2018-12-21
卷号20期号:47页码:29669-29676
ISSN号1463-9076
DOI10.1039/c8cp05920a
通讯作者Chen, Maodu(mdchen@dlut.edu.cn) ; Takahashi, Kaito(kt@gate.sinica.edu.tw) ; Dong, Wenrui(wrdong@dicp.ac.cn) ; Yang, Xueming(xmyang@dicp.ac.cn)
英文摘要The kinetics of the reaction of the simplest Criegee intermediate (CH2OO) with ammonia has been measured under pseudo-first-order conditions with two different experimental methods. We investigated the rate coefficients at 283, 298, 308, and 318 K at a pressure of 50 Torr using an OH laser-induced fluorescence (LIF) method. Weak temperature dependence of the rate coefficient was observed, which is consistent with the theoretical activation energy of -0.53 kcal mol(-1) predicted by quantum chemistry calculation at the QCISD(T)/CBS//B3LYP/6-311+G(2d,2p) level. At 298 K, the rate coefficient at 50 Torr from the OH LIF experiment was (5.64 +/- 0.56) x 10(-14) cm(3) molecule(-1) s(-1) while at 100 Torr we obtained a slightly larger value of (8.1 +/- 1.0) x 10(-14) cm(3) molecule(-1) s(-1) using the UV transient absorption method. These experimental values are within the theoretical error bars of the present as well as previous theoretical results. Our experimental results confirmed the previous conclusion that ammonia is negligible in the consumption of CH2OO in the atmosphere. We also note that CH2OO may compete with OH in the oxidation of ammonia under certain circumstances, such as at night-time, high altitude and winter time.
WOS关键词CONFORMER-DEPENDENT REACTIVITY ; MOLECULAR-ORBITAL METHODS ; ATMOSPHERIC CHEMISTRY ; UNIMOLECULAR REACTION ; RATE COEFFICIENTS ; WATER DIMER ; AIR-QUALITY ; CH2OO ; SO2 ; OZONOLYSIS
资助项目National Natural Science Foundation of China[91541116] ; National Natural Science Foundation of China[21873098] ; National Natural Science Foundation of China[21688102] ; Thousand Youth Talents Plan of China ; Strategic Priority Research Program of Chinese Academy of Sciences Grant[XDB17000000] ; Academia Sinica of Taiwan ; Ministry of Science and Technology of Taiwan[106-2113-M-001-007-MY3] ; Ministry of Science and Technology of China[2016YBF0100100]
WOS研究方向Chemistry ; Physics
语种英语
出版者ROYAL SOC CHEMISTRY
WOS记录号WOS:000452484800006
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; Thousand Youth Talents Plan of China ; Thousand Youth Talents Plan of China ; Strategic Priority Research Program of Chinese Academy of Sciences Grant ; Strategic Priority Research Program of Chinese Academy of Sciences Grant ; Academia Sinica of Taiwan ; Academia Sinica of Taiwan ; Ministry of Science and Technology of Taiwan ; Ministry of Science and Technology of Taiwan ; Ministry of Science and Technology of China ; Ministry of Science and Technology of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Thousand Youth Talents Plan of China ; Thousand Youth Talents Plan of China ; Strategic Priority Research Program of Chinese Academy of Sciences Grant ; Strategic Priority Research Program of Chinese Academy of Sciences Grant ; Academia Sinica of Taiwan ; Academia Sinica of Taiwan ; Ministry of Science and Technology of Taiwan ; Ministry of Science and Technology of Taiwan ; Ministry of Science and Technology of China ; Ministry of Science and Technology of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Thousand Youth Talents Plan of China ; Thousand Youth Talents Plan of China ; Strategic Priority Research Program of Chinese Academy of Sciences Grant ; Strategic Priority Research Program of Chinese Academy of Sciences Grant ; Academia Sinica of Taiwan ; Academia Sinica of Taiwan ; Ministry of Science and Technology of Taiwan ; Ministry of Science and Technology of Taiwan ; Ministry of Science and Technology of China ; Ministry of Science and Technology of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Thousand Youth Talents Plan of China ; Thousand Youth Talents Plan of China ; Strategic Priority Research Program of Chinese Academy of Sciences Grant ; Strategic Priority Research Program of Chinese Academy of Sciences Grant ; Academia Sinica of Taiwan ; Academia Sinica of Taiwan ; Ministry of Science and Technology of Taiwan ; Ministry of Science and Technology of Taiwan ; Ministry of Science and Technology of China ; Ministry of Science and Technology of China
源URL[http://cas-ir.dicp.ac.cn/handle/321008/166458]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Dong, Wenrui; Takahashi, Kaito; Chen, Maodu; Yang, Xueming
作者单位1.Dalian Univ Technol, Sch Phys, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan
4.Dalian Univ Technol, Sch Environm Sci & Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China
5.Dalian Univ Technol, Sch Environm Sci & Technol, Key Lab Ind Ecol & Environm Engn, Dalian 116024, Peoples R China
6.Natl Taiwan Univ, Dept Chem, Taipei 10617, Taiwan
7.Southern Univ Sci & Technol, Dept Chem, 1088 Xueyuan Rd, Shenzhen 518055, Peoples R China
推荐引用方式
GB/T 7714		 Dong, Wenrui,Takahashi, Kaito,Liu, Yiqiang,et al. Kinetics of the reaction of the simplest Criegee intermediate with ammonia: a combination of experiment and theory[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(47):29669-29676.
APA Dong, Wenrui.,Takahashi, Kaito.,Liu, Yiqiang.,Yin, Cangtao.,Smith, Mica C..,...&Lin, Jim Jr-Min.(2018).Kinetics of the reaction of the simplest Criegee intermediate with ammonia: a combination of experiment and theory.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(47),29669-29676.
MLA Dong, Wenrui,et al."Kinetics of the reaction of the simplest Criegee intermediate with ammonia: a combination of experiment and theory".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.47(2018):29669-29676.

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