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Entropy 2014, 16(12), 6300-6312; doi:10.3390/e16126300

Ab intio Investigation of the Thermochemistry and Kinetics of the SO2 + O3 → SO3 + O2 Reaction in Aircraft Engines and the Environment

1
Environment Research Institute, Shandong University, Jinan 250100, China
2
State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China
3
Atmospheric Science Research Center, State University of New York at Albany, 251 Fuller Road, Albany, NY 12203, USA
4
Department of Applied Mathematics, Moscow State Technological University "STANKIN", Vadkovsky per., 1, Moscow, 127994, Russia
*
Authors to whom correspondence should be addressed.
Received: 30 September 2014 / Revised: 12 November 2014 / Accepted: 14 November 2014 / Published: 1 December 2014
(This article belongs to the Section Thermodynamics)
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Abstract

In the present work, the mechanisms, thermochemistry and kinetics of the reaction of SO2 with O3 have been studied using the CCSD(T)/6-31G(d) + CF method. It has been shown that there exist two possible pathways A and B of the SO2 + O3 → SO3 + O2 reaction. The two pathways’ A and B barrier heights are 0.61 kcal mol−1 and 3.40 kcal mol−1, respectively, while the energy of the SO2 + O3 → SO3 + O2 reaction is −25.25 kcal mol−1. The canonical variational transition state theory with small-curvature tunneling (CVT/SCT) has been applied to study the reaction kinetics. The CVT/SCT study shows that the rate constants K for pathways A and B, KA = 1.11 × 10−12exp(−2526.13/T) and KB = 2.7 × 10−14exp(−1029.25/T), respectively, grow as the temperature increases and are much larger than those of the SO2 + O3 → SO3 + O2 reaction over the entire temperature range of 200–1500 K. This indicates that ionization of O3 and high temperatures are favorable for the SO2 oxidation via the reaction with ozone. The new data obtained in the present study can be utilized directly for the evaluation of experiments and model predictions concerning SO2 oxidation and kinetic modeling of gas-phase chemistry of pollutants/nucleation precursors formed in aircraft engines and the Earth’s atmosphere. View Full-Text
Keywords: sulfur dioxide; ozone ion; atmospheric nucleation precursors; ab initio; density functional theory; rate constants sulfur dioxide; ozone ion; atmospheric nucleation precursors; ab initio; density functional theory; rate constants
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Guo, X.; Nadykto, A.B.; Xu, Y.; Zhang, Q.; Hu, J. Ab intio Investigation of the Thermochemistry and Kinetics of the SO2 + O3 → SO3 + O2 Reaction in Aircraft Engines and the Environment. Entropy 2014, 16, 6300-6312.

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