Catalytic effect of (H2O)(n) (n=1-3) clusters on the HO2 + SO2 HOSO + O-3(2) reaction under tropospheric conditions

Wang Rui; Yao Qiuyue; Wen Mingjie; Tian Shaobo; Wang Yan; Wang Zhiyin; Yu Xiaohu; Shao Xianzhao; Chen Long

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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

机译：在对流层病症下HO2 + SO2 HOSO + O-3（2）反应对HO2 + SO2 HOSO + O-3（2）反应的催化作用

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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.

机译：所述HO2 + SO 2 + HOSO O-3（2）的反应，既没有催化剂，并用（H2O）（N）（N = 1〜3）作为催化剂，一直使用CCSD（T）研究/ CBS // M06 -2X / AUG-CC-pVTZ方法，以及具有小曲率隧道效应（CVT / SCT）正则变分过渡态理论。所计算出的结果表明，H2O施加在的氢原子转移过程最强催化作用HO2 + SO 2 + HOSO O-3（2）与（H 2 O）（2）和（H 2 O）（3）相比，。在温度范围280.0-320.0的K在0公里高度大气中，用H 2 O该反应是显性的，与不使用催化剂的反应相比，具有的有效速率恒定幅度较大的2-3个数量级。此外，在0公里，值得一提的的相关性的HO2 + SO2 HOSO + O-3（2）用H 2 O反应在很大程度上取决于它的竞争能力与HO2自由基（如HO2主损失机制+ HO2和HO2 + NO 3反应）和SO 2（如SO 2 + HO反应）。所计算出的结果表明，用H 2 O + HO2 SO2 HOSO + O-3（2）反应不能在HO2自由基和SO2的主要损失机构被忽略。计算结果还表明，对于HOSO和O-3（2）的形成中，H 2 O的贡献从99.98％减少到27.27％，在高度为15km的增加从0公里由于水的相对较低的浓度。随着海拔高度的增加，用H 2 O + HO2 SO2 HOSO + O-3（2）的反应不能与HO2自由基的主要损失机制竞争。本发明的结果提供了新洞察（H2O）（N）（N = 1-3）的催化剂，显示出它们不仅影响能量势垒，但也对损耗机制的影响。目前的研究结果应该在计算化学和大气化学的广泛影响。

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来源
《RSC Advances》 |2019年第28期|共13页
作者
Wang Rui; Yao Qiuyue; Wen Mingjie; Tian Shaobo; Wang Yan; Wang Zhiyin; Yu Xiaohu; Shao Xianzhao; Chen Long;
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作者单位

Shaanxi Univ Technol Sch Chem &

Environm Sci Shaanxi Key Lab Catalysis Hanzhong Shaanxi Peoples R China;

Henan Normal Univ Sch Chem &

Chem Engn Henan Key Lab Boron Chem &

Adv Energy Mat Xinxiang 453007 Henan Peoples R China;

Shaanxi Univ Technol Sch Chem &

Environm Sci Shaanxi Key Lab Catalysis Hanzhong Shaanxi Peoples R China;

Shaanxi Univ Technol Sch Chem &

Environm Sci Shaanxi Key Lab Catalysis Hanzhong Shaanxi Peoples R China;

Shaanxi Univ Technol Sch Chem &

Environm Sci Shaanxi Key Lab Catalysis Hanzhong Shaanxi Peoples R China;

Shaanxi Univ Technol Sch Chem &

Environm Sci Shaanxi Key Lab Catalysis Hanzhong Shaanxi Peoples R China;

Shaanxi Univ Technol Sch Chem &

Environm Sci Shaanxi Key Lab Catalysis Hanzhong Shaanxi Peoples R China;

Shaanxi Univ Technol Sch Chem &

Environm Sci Shaanxi Key Lab Catalysis Hanzhong Shaanxi Peoples R China;

Chinese Acad Sci Inst Earth Environm Key Lab Aerosol Chem &

Phys Xian Shaanxi Peoples R China;

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1. Catalytic effect of (H2O)(n) (n=1-3) clusters on the HO2 + SO2 HOSO + O-3(2) reaction under tropospheric conditions [J] . Wang Rui, Yao Qiuyue, Wen Mingjie, RSC Advances . 2019,第28期

机译：在对流层病症下HO2 + SO2 HOSO + O-3（2）反应对HO2 + SO2 HOSO + O-3（2）反应的催化作用
2. Catalytic effect of (H2O)n (n = 1–3) clusters on the HO2 + SO2 → HOSO + 3O2 reaction under tropospheric conditions [J] . Rui Wang, Qiuyue Yao, Mingjie Wen, RSC Advances . 2019,第28期

机译：在对流层条件下HO2 + SO2→HOSO + 3O2反应对HO2 + SO2的催化作用（H2O）N（n = 1-3）簇
3. Catalytic effect of (H2O)(n) (n=1-3) on the HO2 + NH2 - NH3 + O-3(2) reaction under tropospheric conditions [J] . Zhang Tianlei, Wang Kai, Qiao Zhangyu, RSC Advances . 2018,第65期

机译：（H 2 O）（n）（n = 1-3）对HO2 + NH2 - ＆gt的催化作用。对流层条件下的NH3 + O-3（2）反应
4. Product state correlations in the reaction of O(1D) and H2O in bimolecular collisions and in O3H2O clusters [C] . Michael P. Casassa, National Institute of Standards, Technology, Conference on laser techniques for state-selected and state-to-state chemistry . 1993

机译：O（1D）和H2O在双分子碰撞和O3H2O簇中的反应中的产物状态相关性
5. Kinetic Consequences of Surface Oxygen Species during Catalytic C3H6-O2, Co-O2, and COx-H2 Reactions on Transition Metal and Alloy Clusters [D] . Lachkov, Petar T. 2019

机译：过渡金属和合金簇催化C3H6-O2，CO-H2反应中表面氧物种的动力学后果
6. Highly selective catalytic reduction of NO via SO2/H2O-tolerant spinel catalysts at low temperature [O] . Xuanxuan Cai, Wei Sun, Chaochao Xu, -1

机译：通过耐SO2 / H2O的尖晶石催化剂在低温下高选择性催化还原NO
7. Rate Constants for the Reactions of OH with CO, NO and NO2, and of HO2 with NO2 in the Presence of Water Vapour at Lower-Tropospheric Conditions [O] . Rolletter Michael, Fuchs Hendrik, Novelli Anna, 2016

机译：在低层大气条件下水蒸气存在下OH与CO，NO和NO2以及HO2与NO2反应的速率常数
8. Effects of Hydration on Reactions of O-(H2O)n (n = O-2). 1. TemperatureDependences of Rate Constants for Reactions with O2, CO2, CO, NO, SO2, CH4, N2O and H2O [R] . Viggiano, A. A., Morris, R. A., Deakyne, C. A., 1990

机译：水合作用对O-（H2O）n（n = O-2）反应的影响。 1.与O2，CO2，CO，NO，sO2，CH4，N2O和H2O反应的速率常数的温度依赖性

Catalytic effect of (H2O)(n) (n=1-3) clusters on the HO2 + SO2 HOSO + O-3(2) reaction under tropospheric conditions

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