Effect of a single water molecule on the HO2 + ClO reaction

文献情報

出版日 2017-09-12

DOI 10.1039/C7CP05008A

インパクトファクター 3.676

著者

Junyao Li, Narcisse T. Tsona, Lin Du

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要旨

The catalytic effect of a single water molecule on the HO2 + ClO reaction has been investigated at the CCSD(T)/aug-cc-pVTZ//B3LYP-D3/aug-cc-pVDZ level of theory. Four H-abstraction paths and two kinds of products, among which the paths for HOCl + O2 formation are dominant, have been found for the HO2 + ClO reaction without water. The rate constant of the most favorable path for the reaction without water is computed to be 4.53 × 10−12 cm3 molecule−1 s−1 at room temperature, in good agreement with the experiment. In the presence of a water molecule, although the reaction becomes more complex, the dominant products do not change. Four main channels, starting from HO2⋯H2O + ClO, H2O⋯HO2 + ClO, ClO⋯H2O + HO2 and H2O⋯ClO + HO2, are investigated. The most favorable paths, reactions between H2O⋯HO2 and ClO, and between ClO⋯H2O and HO2, are 7–10 and 6–9 orders of magnitude slower than the reaction in the absence of water, respectively. It is concluded that the presence of a single water molecule does not play an important role in enhancing the HO2 + ClO reaction under tropospheric conditions.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.

Effect of a single water molecule on the HO2 + ClO reaction

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Physical Chemistry Chemical Physics

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