Dataset Information

Synergistic Reaction of SO₂ with NO₂ in Presence of H₂O and NH₃: A Potential Source of Sulfate Aerosol.

ABSTRACT: Effect of H₂O and NH₃ on the synergistic oxidation reaction of SO₂ and NO₂ is investigated by theoretical calculation using the molecule system SO₂-2NO₂-nH₂O (n = 0, 1, 2, 3) and SO₂-2NO₂-nH₂O-mNH₃ (n = 0, 1, 2; m = 1, 2). Calculated results show that SO₂ is oxidized to SO₃ by N₂O₄ intermediate. The additional H₂O in the systems can reduce the energy barrier of oxidation step. The increasing number of H₂O molecules in the systems enhances the effect and promotes the production of HONO. When the proportion of H₂O to NH₃ is 1:1, with NH₃ included in the system, the energy barrier is lower than two pure H₂O molecules in the oxidation step. The present study indicates that the H₂O and NH₃ have thermodynamic effects on promoting the oxidation reaction of SO₂ and NO₂, and NH₃ has a more significant role in stabilizing product complexes. In these hydrolysis reactions, nethermost barrier energy (0.29 kcal/mol) can be found in the system SO₂-2NO₂-H₂O. It is obvious that the production of HONO is energetically favorable. A new reaction mechanism about SO₂ oxidation in the atmosphere is proposed, which can provide guidance for the further study of aerosol surface reactions.

SUBMITTER: Wang Z

PROVIDER: S-EPMC6696214 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature

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Publications

Synergistic Reaction of SO2 with NO2 in Presence of H2O and NH3: A Potential Source of Sulfate Aerosol.

Wang Zehua Z Zhang Chenxi C Lv Guochun G Sun Xiaomin X Wang Ning N Li Zhiqiang Z

International journal of molecular sciences 20190731 15

Effect of H2O and NH3 on the synergistic oxidation reaction of SO2 and NO2 is investigated by theoretical calculation using the molecule system SO2-2NO2-nH2O (n = 0, 1, 2, 3) and SO2-2NO2-nH2O-mNH3 (n = 0, 1, 2; m = 1, 2). Calculated results show that SO2 is oxidized to SO3 by N2O4 intermediate. The additional H< ...[more]

PMID: 31370230

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Project description:The use of air sensor technology is increasing worldwide for a variety of applications, however, with significant variability in data quality. The United States Environmental Protection Agency held a workshop in July 2019 to deliberate possible performance targets for air sensors measuring particles with aerodynamic diameters of 10 μm or less (PM10), nitrogen dioxide (NO2), carbon monoxide (CO), and sulfur dioxide (SO2). These performance targets were discussed from the perspective of non-regulatory applications and with the sensors operating primarily in a stationary mode in outdoor environments. Attendees included representatives from multiple levels of government organizations, sensor developers, environmental nonprofits, international organizations, and academia. The workshop addressed the current lack of sensor technology requirements, discussed fit-for-purpose data quality needs, and debated transparency issues. This paper highlights the purpose and key outcomes of the workshop. While more information on performance and applications of sensors is available than in past years, the performance metrics, or parameters used to describe data quality, vary among the studies reports and there is a need for more clear and consistent approaches for evaluating sensor performance. Organizations worldwide are increasingly considering, or are in the process of developing, sensor performance targets and testing protocols. Workshop participants suggested that these new guidelines are highly desirable, would help improve data quality, and would give users more confidence in their data. Given the wide variety of uses for sensors and user backgrounds, as well as varied sensor design features (e.g., communication approaches, data tools, processing/adjustment algorithms and calibration procedures), the need for transparency was a key workshop theme. Suggestions for increasing transparency included documenting and sharing testing and performance data, detailing best practices, and sharing data processing and correction approaches.

Dataset Information

Synergistic Reaction of SO₂ with NO₂ in Presence of H₂O and NH₃: A Potential Source of Sulfate Aerosol.

Publications

Synergistic Reaction of SO<sub>2</sub> with NO<sub>2</sub> in Presence of H<sub>2</sub>O and NH<sub>3</sub>: A Potential Source of Sulfate Aerosol.

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