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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

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Svazek periodika

117

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

3958-3968

Kód UT WoS článku

000318211800031

EID výsledku v databázi Scopus

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