Elucidation of Molecular-level Mechanisms of Oxygen Atom Reactions with Chlorine Ion in NaCl Solutions using Molecular Dynamics Simulations Combined with Density Functional Theory
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389021%3A_____%2F23%3A00578063" target="_blank" >RIV/61389021:_____/23:00578063 - isvavai.cz</a>
Result on the web
<a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/slct.202203937" target="_blank" >https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/slct.202203937</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/slct.202203937" target="_blank" >10.1002/slct.202203937</a>
Alternative languages
Result language
angličtina
Original language name
Elucidation of Molecular-level Mechanisms of Oxygen Atom Reactions with Chlorine Ion in NaCl Solutions using Molecular Dynamics Simulations Combined with Density Functional Theory
Original language description
Molecular dynamics simulations combined with density functional theory were performed to investigate the reaction mechanisms for oxygen atom and chlorine ion in NaCl solutions. Considering the ground and first excited states of the oxygen atom, four bulk systems, O(3P)-NaCl-63H2O, O(1D)-NaCl-63H2O, O(3P)-4NaCl-63H2O, and O(1D)-4NaCl-63H2O were studied. The main reaction pathway depended on the concentration of the aqueous electrolyte solution. For a dilute solution with a 1 : 64 ratio of NaCl to H2O, the singlet oxygen atom first attached a water molecule to produce a neutral OH radical, and then the OH radical and chlorine ion approach each other to form an intermediate structure [Cl…OH]−. Synchronously, the intermediate transferred charge to the solvated OH radical by accessing the hydrogen bond network. Finally, neutral HOCl and OH− ions were formed. For a dense solution with a 4 : 64 ratio of NaCl to H2O, a singlet oxygen atom was directly combined with Cl− to produce ClO− via an oxygen transfer reaction. The subsequent ab-initio energy computations indicated the most probable mechanism, where the O atom directly combines with Cl− ion to OCl−. This study provides insights into the fundamental mechanisms of the behavior of dissolved oxygen radicals in aqueous electrolyte solutions.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10305 - Fluids and plasma physics (including surface physics)
Result continuities
Project
<a href="/en/project/GA19-25026S" target="_blank" >GA19-25026S: Characteristics of chemically reactive liquids produced by non-equilibrium plasma</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemistrySelect
ISSN
2365-6549
e-ISSN
2365-6549
Volume of the periodical
8
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
e202203937
UT code for WoS article
001005867000001
EID of the result in the Scopus database
2-s2.0-85162141445