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

Guo, Xuechao; Nadykto, Alexey B.; Xu, Yisheng; Zhang, Qingzhu; Hu, Jiayue

doi:10.3390/e16126300

Cited by 3 publications

(1 citation statement)

References 60 publications

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“…3.4.2. Potentials for 3 S 2 + 3 O 2 → SS(O=)=O → SO 2 + 3 S There are several reaction paths for the formation of SO 2 reported in the literature (Naidoo et al 2005;Fleig et al, 2013;Glarborg et al, 1996;Guo et al, 2014;Lu et al, 2004;Merryman and Levy, 1967;Tsuchiya et al, 1997). In the present work we report two new paths calculated at the CBS-QB3 level.…”

Section: Kinetic Calculations For So 3 → So 2 + O 3pmentioning

confidence: 50%

A thermochemical study on the primary oxidation of sulfur

Sebbar

Bozzelli

Bockhorn

et al. 2018

Combustion Science and Technology

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Several chemical reactions related to the oxidation and combustion of sulfur are investigated using a number of computational chemistry methods with the objective of determining appropriate methods for use in developing an elementary reaction mechanism for oxidation of sulfur. Calculations are focused on thermochemical properties and reaction energetics for reactive species and transition state structures for reactions in the oxidation/combustion of sulfur. Reactions involving several intermediates resulting from the reactions of S 2 with oxygen were investigated with the density functional theory B3LYP (with several basis sets) and BB1K/GTLarge. The composite ab-initio methods G2, G3, G3MP2, G3B3, G3MP2B3 and CBS-QB3 were also used. Enthalpies of a series of sulfur compounds and transition state structures are calculated using the ab-initio and DFT calculations. The calculations were combined with isodesmic reaction analysis, whenever possible, in order to cancel error and improve the accuracy of the calculations. Results show that all B3LYP DFT calculations including the 6-311++G(3df,2p) basis set show poor outcome in estimating the enthalpy of reactions involving S 2. The six composite methods have all shown consistency with each other and their calculated reaction energies/bond energies are in good agreement with the available literature. Kinetic parameters for calculation of the kinetic parameters on SO 3 dissociation to SO 2 and O using the canonical transition state theory are reported.

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Section: Kinetic Calculations For So 3 → So 2 + O 3pmentioning

confidence: 50%

A thermochemical study on the primary oxidation of sulfur

Sebbar

Bozzelli

Bockhorn

et al. 2018

Combustion Science and Technology

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Statistical Analysis and Predictive Modelling of Air Pollutants Using Advanced Machine Learning Approaches

Hong

Koh

Mohtar

et al. 2020

2020 IEEE Asia-Pacific Conference on Computer Science and Data Engineering (CSDE)

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A Quantum Chemical Investigation into the Molecular Mechanism of the Atmospheric Reactions of Chemi-Ions with Nitrogen and Nitrogen Oxides

Sulay

Krishnan

Muralikrishna

et al. 2022

Entropy

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Nitrogen oxides and chemi-ions are atmospheric pollutants with considerable aeronomic interest. These toxicants can react with each other, producing various ionic species and highly reactive by-products that play a crucial role in aerosol clustering and mediate several important atmospheric reactions. Understanding the chemical reactivity of these pollutants can provide essential information for controlling their excess emission into the atmosphere. Computational modeling and electronic structure studies help in predicting the structure, reactivity, and thermodynamics of transient atmospheric chemical species and can guide experimental research by providing vital mechanistic insights and data. In the present study, a computational investigation into the mechanisms of the binary associative reactions between negative ions: O2− and O3− with NO, NO2, and N2 was conducted using the Coupled-Cluster Singles and Doubles (CCSD) theory. Five model reactions between N2/NOx with On− (n = 2, 3) were considered in this work. Our calculations revealed that reactions (2) and (5) are two sequential processes involving intermediates, and all others occur in a concerted manner by direct transitions from the reactants to the products, with no isolable intermediates proceeding via single non-planar transition states. Our study revealed that the higher activation barrier required for the formation of NO3− (2) as compared to NO2− (1) could be the reason for the excess formation of NO2− ions over NO3− ions in the atmosphere. Further, all the investigated reactions except (5) are found to be feasible at room temperature. The energy required to break N-N bonds in the N2 molecule justifies the high barrier for (5). The results obtained from the study are in close agreement with the available experimental data. Moreover, the data from the study can be utilized for the evaluation of experiments and model predictions pertaining to NOx oxidation and molecular modeling of the gas-phase chemistry of pollutants/nucleation precursors formed in the Earth’s atmosphere and aircraft engines.

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

Cited by 3 publications

References 60 publications

A thermochemical study on the primary oxidation of sulfur

A thermochemical study on the primary oxidation of sulfur

Statistical Analysis and Predictive Modelling of Air Pollutants Using Advanced Machine Learning Approaches

A Quantum Chemical Investigation into the Molecular Mechanism of the Atmospheric Reactions of Chemi-Ions with Nitrogen and Nitrogen Oxides

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