Formation of Chlorine in the Atmosphere by Reaction of Hypochlorous Acid with Seawater.
J Phys Chem Lett
; 15(2): 432-438, 2024 Jan 18.
Article
em En
| MEDLINE
| ID: mdl-38189241
ABSTRACT
The highly reactive dihalogens play a significant role in the oxidative chemistry of the troposphere. One of the main reservoirs of these halogens is hypohalous acids, HOX, which produce dihalogens in the presence of halides (Y-), where X, Y = Cl, Br, I. These reactions occur in and on aerosol particles and seawater surfaces and have been studied experimentally and by field observations. However, the mechanisms of these atmospheric reactions are still unknown. Here, we establish the atomistic mechanism of HOCl + Cl- â Cl2 + OH- at the surface of the water slab by performing ab initio molecular dynamics (AIMD) simulations. Main findings are (1) This reaction proceeds by halogen-bonded complexes of (HOCl)···(Cl-)aq surrounded with the neighboring water molecules. (2) The halogen bonded (HOCl)···(Cl-)aq complexes undergo charge transfer from Cl- to OH- to form transient Cl2 at neutral pH. (3) The addition of a proton to one proximal water greatly facilitates the Cl2 formation, which explains the enhanced rate at low pH.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Phys Chem Lett
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Israel
País de publicação:
EEUU
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ESTADOS UNIDOS
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ESTADOS UNIDOS DA AMERICA
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EUA
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UNITED STATES
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UNITED STATES OF AMERICA
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US
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USA