Publication detail

Vibrational Dynamics of Small Molecules Adsorbed on Cation Sites in Zeolite Channel Systems: IR and DFT Investigation

Authors: Bulánek Roman | Frolich Karel | Areán C. Otero | Nachtigallová Dana | Nachtigall Petr

Year: 2008

Type of publication: článek v odborném periodiku

Name of source: Studies in Surface Science and Catalysis

Publisher name: Elsevier Science BV

Place: Amsterdam

Page from-to: 869-872

Titles:

Language	Name	Abstract	Keywords
cze	Vibrační dynamika malých molekul adsorbovaných na kationtech v systému zeolitických kanálů: IČ a DFT studie	Použitím IČ spektroskopie a teoretických výpočtů na DFT úrovni byla studována interakce CO a acetonitrilu s mimomřížkovými kationty v zeolitech. stabilita komplexů a IČ spektra těchto komplexů mohou být pochopeny pouze když bude brán zřetel jak na interakci molekuly s vlastním kationtem tak na interakci opačné strany molekuly se zeolitem. Oba tyto efekty jsou kriticky analyzovány a diskutovány.	adsorpce;vibrační dynamika;FTIR;DFT
eng	Vibrational Dynamics of Small Molecules Adsorbed on Cation Sites in Zeolite Channel Systems: IR and DFT Investigation	The interaction of CO and acetonitrile with extra-framework metal-cation sites in zeolites was investigated at the periodic DFT level and using IR spectroscopy. The stability and IR spectra of adsorption complexes formed in M+-zeolites can be understood in detail only when both, (i) the interaction of the adsorbed molecule with the metal cation and (ii) the interaction of the opposite end of the molecule (the hydrocarbon part of acetonitrile or the oxygen atom of CO) with the zeolite are considered. These effects, which can be classified as the effect from the bottom and the effect from the top, respectively, are critically analyzed and discussed.	Adsorption;Vibrational dynamics;FTIR;DFT

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