Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F13%3A00389995" target="_blank" >RIV/61388955:_____/13:00389995 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp310236d" target="_blank" >http://dx.doi.org/10.1021/jp310236d</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp310236d" target="_blank" >10.1021/jp310236d</a>

Result language
angličtina
Original language name
Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study
Original language description
Periodic DFT molecular dynamics and FTIR spectroscopy were used to investigate the cationic sites of ferrierite exchanged with Co(II) and Cu(II) and their complexes with NO. Particular attention was paid to the effect of the Al siting in sixmembered rings forming the cationic sites on the structure of these sites and the corresponding binding energies of Me(II) (Me = Co and Cu). Our calculations show that both the cations upon binding to cationic sites induce a rearrangement of the local structure of the zeolite framework. The rearrangement is significant for the ? and ?-2 sites while it is minor for the ?-1 site. Comparison of the observed and theoretical NO stretching frequencies of ferrierite Co(II) and Cu(II) complexes with a NO molecule permittedthe assignment of IR bands to the individual types of cationic sites. For NO-Coferrierite, the IR bands found at 1956, 1941, and 1935 cm1 can be assigned to NO-Co complexes with Co(II) located in the ?, ?-1, and ?-2 sites, respectively. S
Czech name
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Czech description
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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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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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