Publikace detail

Characterization of the Cu+ Sites in MFI Zeolites by CO Probe Molecule: Combined Computational and Experimental Study

Autoři: Bulánek Roman | Bludský Ota | Čičmanec Pavel | Knotek Petr | Nachtigall Petr

Rok: 2005

Druh publikace: článek v odborném periodiku

Název zdroje: Catalysis Today

Název nakladatele: Elsevier Science BV

Místo vydání: Amsterdam

Strana od-do: 385-389

Tituly:

Jazyk	Název	Abstrakt	Klíčová slova
cze	Characterization of the Cu+ Sites in MFI Zeolites by CO Probe Molecule: Combined Computational and Experimental Study	Site-specificita interakce CO jako "probe molekuly" s Cu+ MFI zeolitem byla studována kombinací experimentálních i teoretických technik. Tři různá Cu+ centra byl arozlišena pomocí interakčních energií, zatímco vibrace molekul Co studovaná pomocí IČ techniky se ukazala jako nespecifická.
eng	Characterization of the Cu+ Sites in MFI Zeolites by CO Probe Molecule: Combined Computational and Experimental Study	The site-specificity of the CO probe molecule interaction with the Cu+/MFI system is investigated by a combination of experimental and theoretical techniques. Three Cu+ site types differing in CO adsorption energies (Eads) were identified. Based on a very good agreement of experimental and calculated Eads the detail information about the structure and localization of Cu+ sites in MFI, including information about the localization of framework Al atom, can be obtained. The IR spectra of CO adsorbed on the same Cu+/MFI samples clearly shows that the CO stretching frequencies are not site-specific in Cu+/MFI system. This conclusion is supported by calculated CO frequencies that do not depend on the Cu+ site type	CO molecule, Cu+ site, adsorption

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