Theoretical model on the formation possibility of secondary organic aerosol from OH initialed oxidation reaction of styrene in the presence of O 2 /NO

Wang, Honghong; Ji, Yuemeng; Gao, Yanpeng; Li, Guiying; An, Taicheng

doi:10.1016/j.atmosenv.2014.10.042

Cited by 23 publications

(11 citation statements)

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“…To better understand the efficiency of TiO 2 catalyst on the photocatalytic degradation of styrene, the mechanism and kinetics in the absence 42 and presence of TiO 2 are compared ( Table S3 and Fig. 4 ).…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, vinyl-OH-addition channels are found to be the predominant channels for OH initiated degradation of styrene, with a more than 70% branching ratio across a temperature range of 217–298 K. The other channels, such as phenyl-OH-addition and H-abstraction channels, are small contributors; the H-abstraction channel in particular has difficulty occurring during the photocatalytic degradation process of styrene. To better understand the efficiency of TiO 2 on the photocatalytic degradation of styrene, the mechanism and kinetics in the absence 42 and presence of TiO 2 clusters were compared. The results show that (TiO 2 ) n clusters do not change the mechanism, but can accelerate the heterogeneous photocatalytic degradation rate of styrene.…”

Section: Discussionmentioning

confidence: 99%

“…By means of Gaussian 03 software package 43 , all the calculations for this study were carried out using density functional theory (DFT) 43 . DFT calculations can provide important information about the reaction intermediates or active species involved in the chemical reactions, and have been successfully applied to model VOCs chemistry reactions 42 44 45 . In this study, the B3LYP level is used to optimize the geometrical structures with a 6-311 G (d, p) basis set 46 47 for C, H, O atoms and the standard LANL2DZ basis set 48 49 50 for Ti atom.…”

Section: Methodsmentioning

confidence: 99%

“…Harmonic frequency analysis is conducted to identify the nature of optimized stationary points as the real local minima (without any imaginary frequency) and the transition state (with only imaginary frequency). Intrinsic reaction coordinate (IRC) theory is used to verify that the transition state structures properly connect the reactants with the products 42 45 51 . The potential energy surface (PES) is refined at the B3LYP//6-311 + G (3 df, 3pd) level to obtain energy parameters, including the barrier energy, the reaction energy, and zero point energy (ZPE).…”

Section: Methodsmentioning

confidence: 99%

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Theoretical investigation on the adsorption configuration and •OH-initiated photocatalytic degradation mechanism of typical atmospheric VOCs styrene onto (TiO2)n clusters

Wang

Chen

et al. 2015

Sci Rep

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In this study, the adsorption mechanism and hydroxyl radical (•OH)-initiated photocatalytic degradation mechanism of styrene onto different (TiO2)n clusters were investigated using density functional theory. Styrene, a typical model atmospheric volatile organic compound (VOC), was found to be readily adsorbed onto (TiO2)n clusters through its vinyl group with strong chemisorption. This suggests that (TiO2)n clusters (sub 1 nm) are able to effectively adsorb and trap styrene. Adsorbed styrene is then easily attacked by •OH to form a series of vinyl-OH-adducts. Conversely, phenyl-OH-adducts and H-abstraction products are very difficult to form in this system. Kinetics calculations using canonical variational transition state theory show that temperature has little effect on the rate constants during photocatalytic degradation process. The presence of TiO2 does not change the degradation mechanism of styrene, but can accelerate its photocatalyic degradation rate, and the rate will increase as TiO2 cluster size increases; as such, the TiO2 nano-clusters catalyst should have the photocatalytic ability to effectively degrade styrene. This theory-based study offers insights into the catalytic effect of TiO2 catalyst and the photocatalytic degradation mechanism of benzene series air pollutants at the molecular level.

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Section: Resultsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical investigation on the adsorption configuration and •OH-initiated photocatalytic degradation mechanism of typical atmospheric VOCs styrene onto (TiO2)n clusters

Wang

Chen

et al. 2015

Sci Rep

Self Cite

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“…More detailed analysis using the computational fluid dynamics method should be performed. The styrene and other chemicals that were emitted could have reacted with other chemicals (e.g., hydroxyl radicals and ozone) to produce gaseous byproducts such as formaldehyde and benzaldehyde [41] and secondary organic particles [42,43]. The calculated pseudo-first order rate constant for the reaction between styrene and ozone (20 ppb) has been found to be 0.03 h −1 [44], which corresponded to 6% of the air exchange rate of 0.5 h −1 in case 1 (living room) and case 2 (bedroom).…”

Section: Summary Of the Limitations Of The Studymentioning

confidence: 99%

Emission fluxes of styrene monomers and other chemicals for products containing expanded polystyrene beads

et al. 2020

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Styrene in indoor air can adversely affect human health. In this study, styrene monomer and other chemical emission fluxes for products containing expanded polystyrene beads (pillows, cushions, and soft toys) were measured at various temperatures to simulate typical product use. The contributions of the products to styrene and other chemical concentrations in indoor air and human exposure to these chemicals were estimated, and health risk assessments were performed. The styrene monomer emission fluxes for the samples at 25˚C were between 25.3 and 8.73×10 3 μg/(m 2 h). The styrene emission fluxes for the product surfaces increased strongly as the temperature increased, from between 124 and 2.44×10 4 μg/(m 2 h) at 36˚C (simulating human body temperature) to between 474 and 4.59×10 4 μg/(m 2 h) at 50˚C (simulating inside an automobile in summer). The hexane, heptane, toluene, octane, ethylbenzene, m-and p-xylene, o-xylene, and dodecane emission fluxes at 25˚C for the sample that emitted the analytes most readily were high. The maximum estimated styrene and xylene concentrations in indoor air caused by emissions from expanded polystyrene beads at 36˚C in a bedroom and automobile were higher than the relevant guidelines. The maximum contribution of a product containing expanded polystyrene beads in a living room, bedroom, or automobile could cause the total volatile organic compound concentration in air to exceed the advisable value (400 μg/m 3). The estimated maximum hazard quotients for styrene, toluene, and xylene emitted by a product containing expanded polystyrene beads at 36˚C in a bedroom were 0.59, 0.30, and 0.37, respectively. These non-carcinogenic risk values for single products could contribute to the non-carcinogenic risk thresholds being exceeded when multiple products and other sources of chemicals are taken into consideration. The estimated styrene concentrations suggest that products containing expanded polystyrene beads are important sources of styrene to indoor air.

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Effect of particle water on ozone and secondary organic aerosol formation from benzene-NO2-NaCl irradiations

Wang

Luo

Jia

et al. 2016

Atmospheric Environment

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Theoretical model on the formation possibility of secondary organic aerosol from OH initialed oxidation reaction of styrene in the presence of O 2 /NO

Cited by 23 publications

References 50 publications

Theoretical investigation on the adsorption configuration and •OH-initiated photocatalytic degradation mechanism of typical atmospheric VOCs styrene onto (TiO2)n clusters

Theoretical investigation on the adsorption configuration and •OH-initiated photocatalytic degradation mechanism of typical atmospheric VOCs styrene onto (TiO2)n clusters

Emission fluxes of styrene monomers and other chemicals for products containing expanded polystyrene beads

Effect of particle water on ozone and secondary organic aerosol formation from benzene-NO2-NaCl irradiations

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