Characterization of the Cu+ Sites in High-silica Zeolites Interacting with CO Molecule: Combined Computational and Experimental Study
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Characterization of the Cu+ Sites in High-silica Zeolites Interacting with CO Molecule: Combined Computational and Experimental Study
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
J. Phys. Chem. B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
107
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
2327-2332
UT code for WoS article
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EID of the result in the Scopus database
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