Single and dual cation sites in zeolites: Theoretical calculations and FTIR spectroscopic studies on CO adsorption on K-FER

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F06%3A00043637" target="_blank" >RIV/61388963:_____/06:00043637 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Single and dual cation sites in zeolites: Theoretical calculations and FTIR spectroscopic studies on CO adsorption on K-FER

Original language description

Interaction of CO with K-FER zeolite was investigated by a combination of variable temperature IR spectroscopy and computational study. Based on agreement between experimental and calculated results the following carbonyl complexes were identified: (i) mono- and dicarbonyl C-down complexes on single K+ sites characterized by IR absorption bands at 2163 and 2161 cm-1, respectively, (ii) complexes formed by CO bridging two K+ ions separated by about 7-8 (dual sites) characterized by a band at 2148 cm-1, and (iii) isocarbonyl (O-down) complexes characterized by a band at 2116 cm-1.

Czech name

Single a duální kationtové pozice v zeolitech: Teoretická a FTIR studie adsorbce CO v zeolitu K-FER

Czech description

Kombinace VTIR spektroskopie a DFT výpočtů byla použita ke studiu interakce CO se zeolitem K-FER. Na základě shody mezi experimentálními a teoretickými výsledky byly identifikovány následující typy karbonylů: (i) mono- a dikarbonyly vázané C atomem na izolovaných K+ iontech s frekvencemi 2163 a 2161 cm-1, (ii) komplexy vytvořené CO vázaným mezi dvěma K+ ionty vzdálenými od sebe 7-8 (duální pozice) s frekvencí 2148 cm-1 a (iii) isokarbonyly (vázané O atomem) s frekvencí 2116 cm-1.

Type

J_x - 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

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2006

Confidentiality

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

Name of the periodical

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Volume of the periodical

110

Issue of the periodical within the volume

45

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

22542-22550

UT code for WoS article

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EID of the result in the Scopus database

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