Oxidation of NO˙ by small oxygen species HO2−and O2˙−: the role of negative charge, electronic spin and water solvation

Ryding, Mauritz Johan; Fernández, Israel; Uggerud, Einar

doi:10.1039/c6cp00290k

Cited by 5 publications

(6 citation statements)

References 59 publications

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“…The oxidation of NO was found in reaction with the non‐hydrated

H {normalO}_{2}^{-}

anion resulting in two reaction channels:

N {normalO}_{2}^{-}

+ OH, and OH − + NO 2 exothermic by 136 kJ mol −1 (1.41 eV) and 93 kJ mol −1 (0.96 eV), respectively . The

N {normalO}_{2}^{-}

formation was found to be more efficient with a rate two orders of magnitude higher than OH − formation.…”

Section: Examples Of Atmospheric Cluster Studiesmentioning

confidence: 97%

“…The reactions followed two pathways, one forming the peroxynitrite ONOO − anion and the other forming the nitrate

N {normalO}_{3}^{-}

anion. Theoretical calculations showed that the ONOO − can isomerize to

N {normalO}_{3}^{-}

with a substantial energy release around ≈240 kJ mol −1 (≈2.49 eV) …”

Section: Examples Of Atmospheric Cluster Studiesmentioning

confidence: 99%

“…Theoretical calculations showed that the ONOO − can isomerize to NO À 3 with a substantial energy release around ≈240 kJ mol −1 (≈2.49 eV). 240,241 The oxidation of NO was found in reaction with the non-hydrated HO À 2 anion resulting in two reaction channels: NO À 2 + OH, and OH − + NO 2 exothermic by 136 kJ mol −1 (1.41 eV) and 93 kJ mol −1 (0.96 eV), respectively. 241 The NO À 2 formation was found to be more efficient with a rate two orders of magnitude higher than OH − formation.…”

Section: Positive Ionsmentioning

confidence: 99%

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Mass spectrometry of aerosol particle analogues in molecular beam experiments

Fárnı́k

Lengyel

2017

Mass Spectrometry Reviews

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Nanometer-size particles such as ultrafine aerosol particles, ice nanoparticles, water nanodroplets, etc, play an important, however, not yet fully understood role in the atmospheric chemistry and physics. These species are often composed of water with admixture of other atmospherically relevant molecules. To mimic and investigate such particles in laboratory experiments, mixed water clusters with atmospherically relevant molecules can be generated in molecular beams and studied by various mass spectrometric methods. The present review demonstrates that such experiments can provide unprecedented details of reaction mechanisms, and detailed insight into the photon-, electron-, and ion-induced processes relevant to the atmospheric chemistry. After a brief outline of the molecular beam preparation, cluster properties, and ionization methods, we focus on the mixed clusters with various atmospheric molecules, such as hydrated sulfuric acid and nitric acid clusters, N O and halogen-containing molecules with water. A special attention is paid to their reactivity and solvent effects of water molecules on the observed processes.

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“…The oxidation of NO was found in reaction with the non‐hydrated

H {normalO}_{2}^{-}

anion resulting in two reaction channels:

N {normalO}_{2}^{-}

+ OH, and OH − + NO 2 exothermic by 136 kJ mol −1 (1.41 eV) and 93 kJ mol −1 (0.96 eV), respectively . The

N {normalO}_{2}^{-}

formation was found to be more efficient with a rate two orders of magnitude higher than OH − formation.…”

Section: Examples Of Atmospheric Cluster Studiesmentioning

confidence: 97%

“…The reactions followed two pathways, one forming the peroxynitrite ONOO − anion and the other forming the nitrate

N {normalO}_{3}^{-}

anion. Theoretical calculations showed that the ONOO − can isomerize to

N {normalO}_{3}^{-}

with a substantial energy release around ≈240 kJ mol −1 (≈2.49 eV) …”

Section: Examples Of Atmospheric Cluster Studiesmentioning

confidence: 99%

Section: Positive Ionsmentioning

confidence: 99%

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Mass spectrometry of aerosol particle analogues in molecular beam experiments

Fárnı́k

Lengyel

2017

Mass Spectrometry Reviews

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“…In Equation 2, H 2 O may have an obvious effect by increasing the stability of reactant complexes, reducing the activation energy of transition states, [25] and having obviously solvent effects on the chemical reaction. [26][27][28][29] Thus, Butkovskaya et al [7] studied the effects of water monomer on the HO 2 + NO ! HNO 3 reaction.…”

Section: Introductionmentioning

confidence: 99%

“…In Equation ), H 2 O may have an obvious effect by increasing the stability of reactant complexes, reducing the activation energy of transition states, [ 25 ] and having obviously solvent effects on the chemical reaction. [ 26–29 ] Thus, Butkovskaya et al [ 7 ] studied the effects of water monomer on the HO 2 + NO → HNO 3 reaction. In their work, the influence of water vapor on the production of HNO 3 in the gas‐phase HO 2 + NO reaction was determined at 298 K using a high‐pressure turbulent flow reactor coupled with a chemical ionization mass spectrometer.…”

Section: Introductionmentioning

confidence: 99%

Influence of H₂O and NH₃ on the reaction of HO₂ with NO in troposphere: Theoretical investigation of HNO₃ formation pathways

Wang

Zhang

et al. 2020

Int J of Quantum Chemistry

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Quantum chemical calculations at B3LYP and CCSD(T) levels have been performed to investigate the effects of X (X = H 2 O, (H 2 O) 2 , NH 3 , and H 3 NÁÁÁH 2 O) on HNO 3 formation by the direct (HO 2 + NO ! HNO 3) and indirect (N 2 O 4 + H 2 O ! HONO + HNO 3) reaction of HO 2 + NO. The results show that, for the direct H 2 O-assisted reaction, the entrance of H 2 OÁÁÁHO 2 and NO is more important than the three other channels of HO 2 ÁÁÁH 2 O + NO, H 2 OÁÁÁNO + HO 2 , and NOÁÁÁH 2 O + HO 2. In the H 2 OÁÁÁHO 2 + NO reactions, (H 2 O) 2 , NH 3 , and H 3 NÁÁÁH 2 O have also been taken into account and substituted in place of H 2 O; however, their contributions are negligible compared with the H 2 OÁÁÁHO 2 + NO reaction. It is noted that the atmospheric gas-phase reaction of H 2 OÁÁÁHO 2 + NO is not only competitive with the HO 2 + NO 2 ! HNO 3 reaction but can also compete well with the NO 2 + HO reaction during the day and night at 298 K. Unlike the direct reaction assisted by X, the catalytic effect taken from X can be neglected in the indirect reaction of N 2 O 4 + H 2 O ! HONO + HNO 3. However, theoretical results of the direct and indirect reaction of HO 2 + NO above may be the main reason why the yield of HNO 3 formation in HO 2 + NO reaction increases experimentally in the presence of water.

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Understanding the Formation and Growth of New Atmospheric Particles at the Molecular Level through Laboratory Molecular Beam Experiments

Wang,

Zhan,

et al. 2024

ChemPlusChem

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Atmospheric new particle formation (NPF), which exerts comprehensive implications for climate, air quality and human health, has received extensive attention. From molecule to cluster is the initial and most important stage of the nucleation process of atmospheric new particles. However, due to the complexity of the nucleation process and limitations of experimental characterization techniques, there is still a great uncertainty in understanding the nucleation mechanism at the molecular level. Laboratory‐based molecular beam methods can experimentally implement the generation and growth of typical atmospheric gas‐phase nucleation precursors to nanoscale clusters, characterize the key physical and chemical properties of clusters such as structure and composition, and obtain a series of their physicochemical parameters, including association rate coefficients, electron binding energy, pickup cross section and pickup probability and so on. These parameters can quantitatively illustrate the physicochemical properties of the cluster, and evaluate the effect of different gas phase nucleation precursors on the formation and growth of atmospheric new particles. We review the present literatures on atmospheric cluster formation and reaction employing the experimental method of laboratory molecular beam. The experimental apparatuses were classified and summarized from three aspects of cluster generation, growth and detection processes.

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Oxidation of NO˙ by small oxygen species HO₂⁻and O₂˙⁻: the role of negative charge, electronic spin and water solvation

Cited by 5 publications

References 59 publications

Mass spectrometry of aerosol particle analogues in molecular beam experiments

Mass spectrometry of aerosol particle analogues in molecular beam experiments

Influence of H₂O and NH₃ on the reaction of HO₂ with NO in troposphere: Theoretical investigation of HNO₃ formation pathways

Understanding the Formation and Growth of New Atmospheric Particles at the Molecular Level through Laboratory Molecular Beam Experiments

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Oxidation of NO˙ by small oxygen species HO2−and O2˙−: the role of negative charge, electronic spin and water solvation

Cited by 5 publications

References 59 publications

Mass spectrometry of aerosol particle analogues in molecular beam experiments

Mass spectrometry of aerosol particle analogues in molecular beam experiments

Influence of H2O and NH3 on the reaction of HO2 with NO in troposphere: Theoretical investigation of HNO3 formation pathways

Understanding the Formation and Growth of New Atmospheric Particles at the Molecular Level through Laboratory Molecular Beam Experiments

Contact Info

Product

Resources

About

Oxidation of NO˙ by small oxygen species HO₂⁻and O₂˙⁻: the role of negative charge, electronic spin and water solvation

Influence of H₂O and NH₃ on the reaction of HO₂ with NO in troposphere: Theoretical investigation of HNO₃ formation pathways