Publication detail

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

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

Year: 2003

Type of publication: článek v odborném periodiku

Name of source: Journal of Physical Chemistry B

Publisher name: American Chemical Society

Place: Washington

Page from-to: 2327-2332

Titles:

Language	Name	Abstract	Keywords
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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