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Single and dual cation sites in zeolites: Theoretical calculations and FTIR spectroscopic studies on CO adsorption on K-FER
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SYSNO ASEP 0043637 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Single and dual cation sites in zeolites: Theoretical calculations and FTIR spectroscopic studies on CO adsorption on K-FER Title Single a duální kationtové pozice v zeolitech: Teoretická a FTIR studie adsorbce CO v zeolitu K-FER Author(s) Garrone, E. (IT)
Bulánek, R. (CZ)
Frolich, K. (CZ)
Areán, C. O. (ES)
Delgado, M. R. (ES)
Palomino, G. T. (ES)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Nachtigall, Petr (UOCHB-X)Source Title Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 110, č. 45 (2006), s. 22542-22550Number of pages 9 s. Language eng - English Country US - United States Keywords vibrational dynamics ; IR spectroscopy ; periodic DFT Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA203/06/0324 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2007
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