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Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

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    SYSNO ASEP0331212
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleTheoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process
    Author(s) Pulido, Maria Angeles (UOCHB-X)
    Nachtigall, Petr (UOCHB-X)
    Number of authors2
    Source TitlePhysical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
    Roč. 11, č. 9 (2009), s. 1447-1458
    Number of pages12 s.
    Languageeng - English
    CountryGB - United Kingdom
    Keywordszeolites ; deNOx ; DFT
    Subject RIVCF - Physical ; Theoretical Chemistry
    R&D ProjectsGA203/06/0324 GA ČR - Czech Science Foundation (CSF)
    LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
    CEZAV0Z40550506 - UOCHB-X (2005-2011)
    UT WOS000263462500021
    DOI10.1039/b818116k
    AnnotationThe structure and stability of nitrosyl complexes formed in Cu-FER zeolite were investigated using a periodic DFT model. The cyclic adsorption complex, having a square-planar arrangement of ligands on Cu+ and interaction via O atoms, is only about 10 kJ mol-1 less stable than the N-down dinitrosyl complex. This cyclic dinitrosyl complex is suggested to be the key intermediate in the deNOx process taking place in Cu-zeolites.
    WorkplaceInstitute of Organic Chemistry and Biochemistry
    Contactasep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418
    Year of Publishing2010
Number of the records: 1  

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