Computational and variable temperature infrared spectroscopic studies on carbon monoxide adsorption on the zeolite Ca-A

0331220 - ÚOCHB 2010 RIV DE eng J - Článek v odborném periodiku
Pulido, Maria Angeles - Nachtigall, Petr - Delgado, M. R. - Areán, C. O.
Computational and variable temperature infrared spectroscopic studies on carbon monoxide adsorption on the zeolite Ca-A.
ChemPhysChem. Roč. 10, č. 7 (2009), s. 1058-1065. ISSN 1439-4235. E-ISSN 1439-7641
Grant CEP: GA ČR GA203/06/0324; GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: DFT * FTIR
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.453, rok: 2009

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.
Trvalý link: http://hdl.handle.net/11104/0176795