The catalytic effect of water, water dimers and water trimers on H2S + 3O2 formation by the HO2 + HS reaction under tropospheric conditions

文献信息

发布日期 2016-05-19
DOI 10.1039/C6CP00654J
影响因子 3.676
作者

Tianlei Zhang, Chen Yang, Xukai Feng, Jiaxin Kang, Liang Song, Yousong Lu, Zhiyin Wang, Qiong Xu, Wenliang Wang, Zhuqing Wang


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摘要

In this article, the reaction mechanisms of H2S + 3O2 formation by the HO2 + HS reaction without and with catalyst X (X = H2O, (H2O)2 and (H2O)3) have been investigated theoretically at the CCSD(T)/6-311++G(3df,2pd)//B3LYP/6-311+G(2df,2p) level of theory, coupled with rate constant calculations by using conventional transition state theory. Our results show that in the presence of catalyst X (X = H2O, (H2O)2 and (H2O)3) into the channel of H2S + 3O2 formation, the reactions between the SH radical and HO2⋯(H2O)n (n = 1–3) complexes are more favorable than the corresponding reactions of the HO2 radical with HS⋯(H2O)n (n = 1–3) complexes due to the lower barrier of the former reactions and the higher concentrations of HO2⋯(H2O)n (n = 1–3) complexes. Meanwhile, the catalytic effect of water, water dimers and water trimers is mainly taken from the contribution of a single water vapor molecule, since the total effective rate constant of HO2⋯H2O + HS and H2O⋯HO2 + HS reactions was, respectively, larger by 7–9 and 9–12 orders of magnitude than that of SH + HO2⋯(H2O)2 and SH + HO2⋯(H2O)3 reactions. Besides, the enhancement factor of water vapor is only 0.37% at 240 K, while at high temperatures, such as 425 K, the positive water vapor effect is enhanced up to 38.00%, indicating that at high temperatures the positive water effect is obvious under atmospheric conditions. Overall, these results show how water and water clusters catalyze the gas phase reactions under atmospheric conditions.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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