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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F21%3A00539847" target="_blank" >RIV/61388955:_____/21:00539847 - isvavai.cz</a>
Alternative codes found
RIV/86652036:_____/21:00542511
Result on the web
<a href="http://hdl.handle.net/11104/0317548" target="_blank" >http://hdl.handle.net/11104/0317548</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/qua.26611" target="_blank" >10.1002/qua.26611</a>

Result language
angličtina
Original language name
Splitting dioxygen over distant binuclear transition metal cationic sites in zeolites. Effect of the transition metal cation
Original language description
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.
Czech name
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Czech description
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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
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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