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Splitting dioxygen over distant binuclear transition metal cationic sites in zeolites. Effect of the transition metal cation

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    SYSNO ASEP0539847
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleSplitting dioxygen over distant binuclear transition metal cationic sites in zeolites. Effect of the transition metal cation
    Author(s) Dědeček, Jiří (UFCH-W) RID, ORCID
    Tabor, Edyta (UFCH-W) RID, ORCID
    Andrikopoulos, Prokopis C. (UFCH-W) RID, ORCID
    Sklenák, Štěpán (UFCH-W) RID, ORCID, SAI
    Article numbere26611
    Source TitleInternational Journal of Quantum Chemistry. - : Wiley - ISSN 0020-7608
    Roč. 121, č. 10 (2021)
    Number of pages7 s.
    Languageeng - English
    CountryUS - United States
    Keywordsalpha oxygen ; density functional calculations ; splitting dioxygen ; vasp ; zeolites
    Subject RIVCF - Physical ; Theoretical Chemistry
    OECD categoryPhysical chemistry
    R&D ProjectsGA17-00742S GA ČR - Czech Science Foundation (CSF)
    GA19-02901S GA ČR - Czech Science Foundation (CSF)
    Method of publishingLimited access
    Institutional supportUFCH-W - RVO:61388955
    UT WOS000614366800001
    EID SCOPUS85100472144
    DOI10.1002/qua.26611
    AnnotationSplitting dioxygen to yield highly active oxygen species attracts enormous attention due to its potential in direct oxidation reactions, mainly in transformation of methane into valuable products. Distant binuclear cationic Fe(II) centers in Fe-ferrierite have recently been shown to be active in splitting dioxygen at room temperature to form very active oxygen species able to oxidize methane to methanol at room temperature as well. Computational models of the distant binuclear transition metal cationic sites (Co(II), Mn(II), and Fe(II)) stabilized in the ferrierite matrix were investigated by periodic density-functional theory calculations including molecular dynamics simulations. The results reveal that the M(II) cations capable of the M(II)> M(IV) redox cycle with the M horizontal ellipsis M distance of ca 7.4 angstrom stabilized in two adjacent beta sites of ferrierite can split dioxygen. Our study opens the possibility of developing tunable zeolite-based systems for the activation of dioxygen employed for direct oxidations.
    WorkplaceJ. Heyrovsky Institute of Physical Chemistry
    ContactMichaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
    Year of Publishing2022
    Electronic addresshttp://hdl.handle.net/11104/0317548
Number of the records: 1  

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