Computational study on the reaction mechanism of atmospheric oxidation of ethanol with ozone

Shayan, Kolsoom; Vahedpour, Morteza

doi:10.1007/s11224-012-0111-2

Cited by 6 publications

(3 citation statements)

References 24 publications

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“…It was reported that high efficiency of degradation of benzene (Einaga and Futamura, 2004a;, ethanol (Shayan and Vahedpour, 2013), and acetone (Reed et al, 2006) can be achieved by ozone catalytic oxidation treatment.…”

Section: Generation Of Ozonementioning

confidence: 99%

Recent Development of VUV-Based Processes for Air Pollutant Degradation

Huang

et al. 2016

Front. Environ. Sci.

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As air pollution poses a great challenge around the globe, it is essential to fashion out a way of efficiently degrading the air pollutants. Vacuum Ultraviolet (VUV)-based processes are an emerging and promising technology for environmental remediation such as air cleaning, wastewater treatment, and air/water disinfection. When VUV irradiation, photolysis, photocatalysis, and ozone-assisted oxidation are involved at the same time, it results in the fast degradation of air pollutants because of their strong oxidizing capacity. The mechanisms of how the oxidants are produced and how they react are discussed in this review. This paper focuses mainly on the three VUV-based oxidation processes including VUV photolysis, VUV combined with ozone-assisted oxidation, and VUV-PCO with emphasis on their mechanisms and applications. Also, the outlook of these processes are proposed in this paper.

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Section: Generation Of Ozonementioning

confidence: 99%

Recent Development of VUV-Based Processes for Air Pollutant Degradation

Huang

et al. 2016

Front. Environ. Sci.

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“…Understanding the atmospheric cycle of ethanol is an important task in combustion chemistry 29 . Because it is a biogenic volatile organic compound that is highly used as a fuel for motor vehicles 30 .…”

Section: Introductionmentioning

confidence: 99%

The atmospheric relevance of primary alcohols and imidogen reactions

Douroudgari,

Zarepour,

Vahedpour

et al. 2023

Sci Rep

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Organic alcohols as very volatile compounds play a crucial role in the air quality of the atmosphere. So, the removal processes of such compounds are an important atmospheric challenge. The main goal of this research is to discover the atmospheric relevance of degradation paths of linear alcohols by imidogen with the aid of simulation by quantum mechanical (QM) methods. To this end, we combine broad mechanistic and kinetic results to get more accurate information and to have a deeper insight into the behavior of the designed reactions. Thus, the main and necessary reaction pathways are explored by well-behaved QM methods for complete elucidation of the studying gaseous reactions. Moreover, the potential energy surfaces as a main factor are computed for easier judging of the most probable pathways in the simulated reactions. Our attempt to find the occurrence of the considered reactions in the atmospheric conditions is completed by precisely evaluating the rate constants of all elementary reactions. All of the computed bimolecular rate constants have a positive dependency on both temperature and pressure. The kinetic results show that H-abstraction from the α carbon is dominant relative to the other sites. Finally, by the results of this study, we conclude that at moderate temperatures and pressures primary alcohols can degrade with imidogen, so they can get atmospheric relevance.

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“…Gas phase oxidation study of methanol with ozone www.prkm.co.uk 173 In our previous work [25,26], the mechanism of atmospheric oxidation of methanol by oxygen on the triplet and singlet potential energy surfaces and the ethanol -ozone reaction have been studied computationally. The main objective of the present work is to carry out a detailed analysis of the singlet potential energy surface (PES) for the gas phase photochemical oxidation of CH 3 OH with O 3 with a view to clarifying the reaction mechanism which is different from the combustion of methanol.…”

Section: Introductionmentioning

confidence: 99%

Computational Mechanistic Study of the Gas Phase Oxidation of Methanol with Ozone

Shayan

Vahedpour

2014

Progress in Reaction Kinetics and Mechanism

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The reaction of methanol and ozone on the singlet potential energy surface has been carried out using the RMP2 theoretical approach in connection with the 6-311++G(d, p) basis set. To obtain a more reliable energy, single point calculations were performed for all species at the CCSD(T) level. One prereactive complex C1 is formed between the reactants. From a variety of the complexes, five types of product are obtained, of which four types have enough thermodynamic stability at the RMP2 level. In the thermodynamic approach, the most favoured route begins with the formation of a pre-reactive complex C1 and gives H 2 CO + H 2 O + 3 O 2 as the final adducts. This process is exothermic by -73.243 kcal mol -1 in standard enthalpy and exergonic by -83.382 kcal mol -1 .

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Computational study on the reaction mechanism of atmospheric oxidation of ethanol with ozone

Cited by 6 publications

References 24 publications

Recent Development of VUV-Based Processes for Air Pollutant Degradation

Recent Development of VUV-Based Processes for Air Pollutant Degradation

The atmospheric relevance of primary alcohols and imidogen reactions

Computational Mechanistic Study of the Gas Phase Oxidation of Methanol with Ozone

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