Localization and Coordination of Mg2+ Cations in Ferrierite: Combined FTIR Spectroscopic and Computation Investigation of CO Adsorption Complexes

0331253 - ÚOCHB 2010 RIV US eng J - Článek v odborném periodiku
Bulánek, R. - Voleská, I. - Ivanova, E. - Hadjiivanov, K. - Nachtigall, Petr
Localization and Coordination of Mg2+ Cations in Ferrierite: Combined FTIR Spectroscopic and Computation Investigation of CO Adsorption Complexes.
Journal of Physical Chemistry C. Roč. 113, č. 25 (2009), s. 11066-11076. ISSN 1932-7447. E-ISSN 1932-7455
Grant CEP: GA ČR GA203/06/0324; GA ČR GA203/09/0143; GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: FTIR * DFT * Mg-FER
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 4.224, rok: 2009

Experimental data were interpreted based on a very good agreement between theoretical and experimental results. The most intense band in the spectra centered at 2205 cm-1 was assigned to monocarbonyl complexes formed on Mg2+ cations located in the six-member ring separating two adjacent FER cages (P6 site); it is concluded that Mg2+ cations exchange preferably into this site. An unusually high site-specificity of CO observed for CO complexes formed in Mg-FER can be exploited in the investigation of preferable exchange sites of Mg2+ in zeolites and in the investigation of the localization of Al pairs in zeolites.
Trvalý link: http://hdl.handle.net/11104/0176820