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Catalytic effect of (H2O)(n) (n=1-3) clusters on the HO2 + SO2 HOSO + O-3(2) reaction under tropospheric conditions
Wang, Rui1; Yao, Qiuyue2; Wen, Mingjie1; Tian, Shaobo1; Wang, Yan1; Wang, Zhiyin1; Yu, Xiaohu1; Shao, Xianzhao1; Chen, Long3,4
通讯作者Wang, Rui(wangrui830413@163.com)
2019-05-29
发表期刊RSC ADVANCES
ISSN2046-2069
卷号9期号:28页码:16195-16207
摘要The HO2 + SO2 HOSO + O-3(2) reaction, both without a catalyst and with (H2O)(n) (n = 1-3) as a catalyst, has been investigated using CCSD(T)/CBS//M06-2X/aug-cc-pVTZ methods, and canonical variational transition state theory with small curvature tunneling (CVT/SCT). The calculated results show that H2O exerts the strongest catalytic role in the hydrogen atom transfer processes of HO2 + SO2 HOSO + O-3(2) as compared with (H2O)(2) and (H2O)(3). In the atmosphere at 0 km altitude within the temperature range of 280.0-320.0 K, the reaction with H2O is dominant, compared with the reaction without a catalyst, with an effective rate constant 2-3 orders of magnitude larger. In addition, at 0 km, it is worth mentioning that the relevance of the HO2 + SO2 HOSO + O-3(2) reaction with H2O depends heavily on its ability to compete with the primary loss mechanism of HO2 radicals (such as the HO2 + HO2 and HO2 + NO3 reactions) and SO2 (such as the SO2 + HO reaction). The calculated results show that the HO2 + SO2 HOSO + O-3(2) reaction with H2O cannot be neglected in the primary loss mechanism of the HO2 radical and SO2. The calculated results also show that for the formation of HOSO and O-3(2), the contribution of H2O decreases from 99.98% to 27.27% with an increase in altitude from 0 km to 15 km, due to the lower relative concentration of water. With the altitude increase, the HO2 + SO2 HOSO + O-3(2) reaction with H2O cannot compete with the primary loss mechanism of HO2 radicals. The present results provide new insight into (H2O)(n) (n = 1-3) catalysts, showing that they not only affect energy barriers, but also have an influence on loss mechanisms. The present findings should have broad implications in computational chemistry and atmospheric chemistry.
DOI10.1039/c9ra00169g
关键词[WOS]SINGLE WATER MOLECULE ; HYDROGEN ABSTRACTION REACTION ; GAS-PHASE REACTIONS ; SELF-REACTION ; ATMOSPHERIC REACTION ; FORMIC-ACID ; SULFINIC ACID ; RADICALS ; OH ; KINETICS
收录类别SCI ; SCI
语种英语
资助项目National Natural Science Foundation of China[21603132] ; National Natural Science Foundation of China[41805107] ; Project of Education Department in Shaanxi[18JK0147] ; Funds of Research Programs of Shaanxi University of Technology[SLGQD13(2)-3] ; Funds of Research Programs of Shaanxi University of Technology[SLGQD13(2)-4]
WOS研究方向Chemistry
项目资助者National Natural Science Foundation of China ; Project of Education Department in Shaanxi ; Funds of Research Programs of Shaanxi University of Technology
WOS类目Chemistry, Multidisciplinary
WOS记录号WOS:000472461300056
出版者ROYAL SOC CHEMISTRY
引用统计
被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ieecas.cn/handle/361006/13791
专题粉尘与环境研究室
通讯作者Wang, Rui
作者单位1.Shaanxi Univ Technol, Sch Chem & Environm Sci, Shaanxi Key Lab Catalysis, Hanzhong, Shaanxi, Peoples R China
2.Henan Normal Univ, Sch Chem & Chem Engn, Henan Key Lab Boron Chem & Adv Energy Mat, Xinxiang 453007, Henan, Peoples R China
3.Chinese Acad Sci, Inst Earth Environm, Key Lab Aerosol Chem & Phys, Xian, Shaanxi, Peoples R China
4.Chinese Acad Sci, State Key Lab Loess & Quaternary Geol, Inst Earth Environm, Xian, Shaanxi, Peoples R China
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Wang, Rui,Yao, Qiuyue,Wen, Mingjie,et al. Catalytic effect of (H2O)(n) (n=1-3) clusters on the HO2 + SO2 HOSO + O-3(2) reaction under tropospheric conditions[J]. RSC ADVANCES,2019,9(28):16195-16207.
APA Wang, Rui.,Yao, Qiuyue.,Wen, Mingjie.,Tian, Shaobo.,Wang, Yan.,...&Chen, Long.(2019).Catalytic effect of (H2O)(n) (n=1-3) clusters on the HO2 + SO2 HOSO + O-3(2) reaction under tropospheric conditions.RSC ADVANCES,9(28),16195-16207.
MLA Wang, Rui,et al."Catalytic effect of (H2O)(n) (n=1-3) clusters on the HO2 + SO2 HOSO + O-3(2) reaction under tropospheric conditions".RSC ADVANCES 9.28(2019):16195-16207.
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