Publikace detail

Characterization of the Cu+ Sites in High-silica Zeolites Interacting with CO Molecule: Combined Computational and Experimental Study

Autoři: Davidová Markéta | Nachtigallová D. | Bulánek Roman | Nachtigall Petr

Rok: 2003

Druh publikace: článek v odborném periodiku

Název zdroje: Journal of Physical Chemistry B

Název nakladatele: American Chemical Society

Místo vydání: Washington

Strana od-do: 2327-2332

Tituly:

Jazyk	Název	Abstrakt	Klíčová slova
cze	Charakterizace Cu+ Sites v zeolites interakcí s CO: kombinace výpočetní metody a experimentu	Charakterizace Cu+ Sites v zeolites interakcí s CO: kombinace výpočetní metody a experimentu
eng	Characterization of the Cu+ Sites in High-silica Zeolites Interacting with CO Molecule: Combined Computational and Experimental Study	Interactions of the CO molecule ith the Cu+ sites within MFI and FER matrices were investigated by means of the combined quantum mechanics/interatomics potential function method. CO molecules strongly interact with both dominant Cu+ site types (on the channel wall and on the channel intersection) in high-silica zeolite matrices. Upon interaction with CO, the Cu+ ion stays coordinated to only two oxygen atoms of the single AlO4 unit. The structure, coordination, and CO stretching frequencies were found to be very similar for both Cu+site types. On the contrary, adsorption energies differ for individual site types. The results are in agreement with the available experimental data, and they were confirmed by the TPD experiments carried out for various zeolite matrices.	Cu+ sites;zeolites

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