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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 ASEP 0539847 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Splitting 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, SAIArticle number e26611 Source Title International Journal of Quantum Chemistry. - : Wiley - ISSN 0020-7608
Roč. 121, č. 10 (2021)Number of pages 7 s. Language eng - English Country US - United States Keywords alpha oxygen ; density functional calculations ; splitting dioxygen ; vasp ; zeolites Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA17-00742S GA ČR - Czech Science Foundation (CSF) GA19-02901S GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support UFCH-W - RVO:61388955 UT WOS 000614366800001 EID SCOPUS 85100472144 DOI 10.1002/qua.26611 Annotation Splitting 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2022 Electronic address http://hdl.handle.net/11104/0317548
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