Počet záznamů: 1

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

  1. 1.
    0331212 - UOCHB-X 2010 RIV GB eng J - Článek v odborném periodiku
    Pulido, Maria Angeles - Nachtigall, Petr
    Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process.
    Physical Chemistry Chemical Physics. Roč. 11, č. 9 (2009), s. 1447-1458 ISSN 1463-9076
    Grant CEP: GA ČR GA203/06/0324; GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: zeolites * deNOx * DFT
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 4.116, rok: 2009

    The 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.
    Trvalý link: http://hdl.handle.net/11104/0176791