Pressure-dependent kinetics of the <i>o</i>-xylene reaction with OH radicals

Li, Yan; Guo, Xuan; Zhang, Rui Ming; Zhang, Hui; Zhang, Xin; Xu, Xuefei

doi:10.1039/d2cp00396a

Cited by 5 publications

(3 citation statements)

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“…Another possible pathway for toluene is through the oxidation of •OH, which leads to the break-off of the methyl group on the toluene to produce benzene, which is then further oxidized and decomposed [59]. There are two possible pathways for the degradation of o-xylene and m-xylene: (1) through the attack of the methyl with •OH to form phenols such as o-quinone and m-quinone [60][61][62][63], and (2) through the break-off of the methyl group to produce toluene [64]. After the ring-opening process, most of the product will eventually mineralize into H 2 O and CO 2 [60,65,66].…”

Section: Btex Removal Mechanismmentioning

confidence: 99%

“…There are two possible pathways for the degradation of o-xylene and m-xylene: (1) through the attack of the methyl with •OH to form phenols such as o-quinone and m-quinone [60][61][62][63], and (2) through the break-off of the methyl group to produce toluene [64]. After the ring-opening process, most of the product will eventually mineralize into H 2 O and CO 2 [60,65,66]. •OH attacks the six-membered ring of BTEX, which is a key factor in the decomposition and removal of BTEX in semi-enclosed spaces.…”

Section: Btex Removal Mechanismmentioning

confidence: 99%

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Performance and Mechanism of Chlorine Dioxide on BTEX Removal in Liquid and Indoor Air

et al. 2023

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With the development of the chemical industry, benzene, toluene, ethylbenzene, and xylene (BTEX) have gradually become the major indoor air pollutants. Various gas treatment techniques are widely used to prevent the physical and mental health hazards of BTEX in semi-enclosed spaces. Chlorine dioxide (ClO2) is an alternative to chlorine as a secondary disinfectant with a strong oxidation ability, a wide range of action, and no carcinogenic effects. In addition, ClO2 has a unique permeability which allows it to eliminate volatile contaminants from the source. However, little attention has been paid to the removal of BTEX by ClO2, due to the difficulty of removing BTEX in semi-enclosed areas and the lack of testing methods for the reaction intermediates. Therefore, this study explored the performance of ClO2 advanced oxidation technology on both liquid and gaseous benzene, toluene, o-xylene, and m-xylene. The results showed that ClO2 was efficient in the removal of BTEX. The byproducts were detected by gas chromatography-mass spectrometry (GC-MS) and the reaction mechanism was speculated using the ab initio molecular orbital calculations method. The results demonstrated that ClO2 could remove the BTEX from the water and the air without causing secondary pollution.

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Section: Btex Removal Mechanismmentioning

confidence: 99%

Section: Btex Removal Mechanismmentioning

confidence: 99%

Performance and Mechanism of Chlorine Dioxide on BTEX Removal in Liquid and Indoor Air

et al. 2023

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“…However, there remains limited insight into the reaction mechanisms and the formation of pre-reactive complexes, OH-aromatic adduct formation and thermal stability, as well as degradation products. More recently, theoretical methods have been used to interpret the reaction potential energy surface (PES) of these reactions, [5][6][7] but the ability to validate the calculations by comparison with experimental data is rather limited. 4-chlorobenzotrifluoride (C7H4ClF3, para-chlorobenzotrifluoride, PCBTF) (see Figure 1) is a volatile chemical product (VCP) used in solvent-based coatings, e.g.…”

Section: Introductionmentioning

confidence: 99%

OH Radical and Chlorine Atom Kinetics of Substituted Aromatic Compounds: 4-Chlorobenzotrifluoride (p-ClC₆H₄CF₃)

et al. 2022

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The mechanisms for the OH radical and Cl-atom gas-phase reaction kinetics of substituted aromatic compounds remains a topic of atmospheric and combustion chemistry research. 4chlorobenzotrifluoride (para-chlorobenzotrifluoride, p-ClC6H4CF3, PCBTF) is a commonly used substituted aromatic volatile organic compound (VOC) in solvent-based coatings. As such, PCBTF is classified as a volatile chemical product (VCP) whose release into the atmosphere potentially impacts air quality. In this study, rate coefficients, k1, for the OH + PCBTF reaction were measured over the temperature ranges 275-340 K and 385-940 K using low-pressure discharge flow-tube reactors coupled with a mass spectrometer detector in the ICARE/CNRS (Orléans, France) laboratory. k1(298-353 K) was also measured using a relative rate method in the thermally regulated atmospheric simulation chamber (THALAMOS; Douai, France). k1(T) displayed a non-Arrhenius temperature dependence with a negative temperature dependence between 275 and 385 K given by k1(275-385 K) = (1.50  0.15)  10 -14 exp((705  30)/T) cm 3 molecule -1 s -1 , where k1(298 K) = (1.63  0.03)  10 -13 cm 3 molecule -1 s -1 and a positive temperature dependence at elevated temperatures given by k1(470-950 K) = (5.42  0.40)  10 -12 exp(-(2507  45) /T) cm 3molecule -1 s -1 . The present k1(298 K) results are in reasonable agreement with two previous 296 K (760 Torr, syn. air) relative rate measurements. The rate coefficient for the Cl-atom + PCBTF reaction, k2, was also measured in THALAMOS using a relative rate technique that yielded k2(298 K) = (7.8  2)  10 -16 cm 3 molecule -1 s -1 . As part of this work, the UV and infrared absorption spectra of PCBTF were measured (NOAA; Boulder, CO, USA). On the basis of the UV absorption spectrum, the atmospheric instantaneous UV photolysis lifetime of PCBTF (ground level, midlatitude, Summer) was estimated to be 3-4 days, assuming a unit photolysis quantum yield. The non-Arrhenius behavior of the OH + PCBTF reaction over the temperature range 275 to 950 K is interpreted using a mechanism for the formation of an OH-PCBTF adduct and its thermochemical stability. The results from this study are included in a discussion of the OH radical and Cl atom kinetics of halogen substituted aromatic compounds for which only limited temperature dependent kinetic data are available.

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Theoretical study on degradation of polymethyl substituted benzenes by OH radicals in the atmosphere

Zhao,

Wang,

chenggang

et al. 2024

Chemosphere

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Pressure-dependent kinetics of the o-xylene reaction with OH radicals

Abstract: OH-initiated oxidation reactions of o-xylene are widely concerned both in combustion and atmospheric chemistry. In this work, the kinetics of o-xylene reaction with OH radical has been studied systematically in...

Cited by 5 publications

References 69 publications

Performance and Mechanism of Chlorine Dioxide on BTEX Removal in Liquid and Indoor Air

Performance and Mechanism of Chlorine Dioxide on BTEX Removal in Liquid and Indoor Air

OH Radical and Chlorine Atom Kinetics of Substituted Aromatic Compounds: 4-Chlorobenzotrifluoride (p-ClC₆H₄CF₃)

Theoretical study on degradation of polymethyl substituted benzenes by OH radicals in the atmosphere

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Pressure-dependent kinetics of the o-xylene reaction with OH radicals

Abstract: OH-initiated oxidation reactions of o-xylene are widely concerned both in combustion and atmospheric chemistry. In this work, the kinetics of o-xylene reaction with OH radical has been studied systematically in...

Cited by 5 publications

References 69 publications

Performance and Mechanism of Chlorine Dioxide on BTEX Removal in Liquid and Indoor Air

Performance and Mechanism of Chlorine Dioxide on BTEX Removal in Liquid and Indoor Air

OH Radical and Chlorine Atom Kinetics of Substituted Aromatic Compounds: 4-Chlorobenzotrifluoride (p-ClC6H4CF3)

Theoretical study on degradation of polymethyl substituted benzenes by OH radicals in the atmosphere

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OH Radical and Chlorine Atom Kinetics of Substituted Aromatic Compounds: 4-Chlorobenzotrifluoride (p-ClC₆H₄CF₃)