Academic Journal
Formation of Chlorine in the Atmosphere by Reaction of Hypochlorous Acid with Seawater
| العنوان: | Formation of Chlorine in the Atmosphere by Reaction of Hypochlorous Acid with Seawater |
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| المؤلفون: | Imon Mandal, Natalia V. Karimova, Itai Zakai, R. Benny Gerber |
| سنة النشر: | 2024 |
| مصطلحات موضوعية: | Biophysics, Biochemistry, Developmental Biology, Inorganic Chemistry, Infectious Diseases, Computational Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, sup >–, neighboring water molecules, aq , form transient cl, 2 , hocl )···( cl, water slab, → cl, studied experimentally, still unknown, significant role, reactions occur, produce dihalogens, oxidative chemistry, neutral ph, main reservoirs, main findings, low ph, hypohalous acids, hypochlorous acid, field observations |
| الوصف: | 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 – → Cl 2 + 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 Cl 2 at neutral pH. (3) The addition of a proton to one proximal water greatly facilitates the Cl 2 formation, which explains the enhanced rate at low pH. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | unknown |
| Relation: | https://figshare.com/articles/journal_contribution/Formation_of_Chlorine_in_the_Atmosphere_by_Reaction_of_Hypochlorous_Acid_with_Seawater/24961341 |
| DOI: | 10.1021/acs.jpclett.3c03035.s001 |
| الاتاحة: | https://doi.org/10.1021/acs.jpclett.3c03035.s001 https://figshare.com/articles/journal_contribution/Formation_of_Chlorine_in_the_Atmosphere_by_Reaction_of_Hypochlorous_Acid_with_Seawater/24961341 |
| Rights: | CC BY-NC 4.0 |
| رقم الانضمام: | edsbas.7D540D32 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1021/acs.jpclett.3c03035.s001 |
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