Issue 16, 2018

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
25 jul 2017
Accepted
11 set 2017
First published
12 set 2017

Phys. Chem. Chem. Phys., 2018,20, 10650-10659

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

J. Li, N. T. Tsona and L. Du, Phys. Chem. Chem. Phys., 2018, 20, 10650 DOI: 10.1039/C7CP05008A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements