Počet záznamů: 1
Elucidation of Molecular-level Mechanisms of Oxygen Atom Reactions with Chlorine Ion in NaCl Solutions using Molecular Dynamics Simulations Combined with Density Functional Theory
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SYSNO ASEP 0578063 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Elucidation of Molecular-level Mechanisms of Oxygen Atom Reactions with Chlorine Ion in NaCl Solutions using Molecular Dynamics Simulations Combined with Density Functional Theory Tvůrce(i) Xu, Shaofeng (UFP-V) ORCID
Jirásek, Vít (UFP-V)
Lukeš, Petr (UFP-V) RID, ORCIDCelkový počet autorů 3 Číslo článku e202203937 Zdroj.dok. ChemistrySelect. - : Wiley - ISSN 2365-6549
Roč. 8, č. 23 (2023)Poč.str. 7 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova Atomic oxygen ; Charge transfer ; Density functional theory ; Molecular dynamics simulations ; NaCl Vědní obor RIV BL - Fyzika plazmatu a výboje v plynech Obor OECD Fluids and plasma physics (including surface physics) CEP GA19-25026S GA ČR - Grantová agentura ČR Výzkumná infrastruktura e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob Způsob publikování Omezený přístup Institucionální podpora UFP-V - RVO:61389021 UT WOS 001005867000001 EID SCOPUS 85162141445 DOI https://doi.org/10.1002/slct.202203937 Anotace 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. Pracoviště Ústav fyziky plazmatu Kontakt Vladimíra Kebza, kebza@ipp.cas.cz, Tel.: 266 052 975 Rok sběru 2024 Elektronická adresa https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/slct.202203937
Počet záznamů: 1