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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F03%3A00000505" target="_blank" >RIV/00216275:25310/03:00000505 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2003

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

J. Phys. Chem. B

ISSN

1520-6106

e-ISSN

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Svazek periodika

107

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

2327-2332

Kód UT WoS článku

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EID výsledku v databázi Scopus

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