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Computational and variable temperature infrared spectroscopic studies on carbon monoxide adsorption on the zeolite Ca-A
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SYSNO ASEP 0331220 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Computational and variable temperature infrared spectroscopic studies on carbon monoxide adsorption on the zeolite Ca-A Author(s) Pulido, Maria Angeles (UOCHB-X)
Nachtigall, Petr (UOCHB-X)
Delgado, M. R. (ES)
Areán, C. O. (ES)Number of authors 4 Source Title ChemPhysChem. - : Wiley - ISSN 1439-4235
Roč. 10, č. 7 (2009), s. 1058-1065Number of pages 8 s. Language eng - English Country DE - Germany Keywords DFT ; FTIR Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/06/0324 GA ČR - Czech Science Foundation (CSF) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000266292000010 DOI 10.1002/cphc.200800843 Annotation Carbon monoxide adsorption on the LTA-type zeolite Ca-A was studied by a combination of variable-temperature infrared spectroscopy and computational methods involving periodic density functional calculations and correlation between stretching frequency and bond length of adsorbed CO (omegaCO/rCO correlation). Based on agreement among calculated and experimental results, the main adsorption species identified were bridged Ca2+...CO...Ca2+ complexes formed on dual cation sites constituted by a pair of nearby Ca2+ cations. 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 2010
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