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Similarities and Differences in IR spectra of CO Adsorbed in Alkali-Metal-Exchanged Zeolites
Authors: Bulánek Roman | Areán Carlos Otero | Nachtigallová Dana | Frolich Karel | Nachtigall Petr
Year: 2007
Type of publication: ostatní - přednáška nebo poster
Name of source: 2nd International Symposium Advanced Micro- and Mesoporous Materials
Page from-to: nestránkováno
Titles:
Language Name Abstract Keywords
cze Podobnosti a rozdílnosti v IČ spektrech CO adsorbovaného na iontech alkalických kovů vyměněných v zeolitech Vlivy na vibraci CO v zeolitech lze rozdělit do dvou skupin: vlivy ze spodu a vlivy z vrchu. Vlivy ze spodu pocházejí z povahy kovového kationtu, jeho koordinace a složení zeolitové matrice v blízkosti kationtu. Vlivy z vrchu pocházejí z interakce kyslíkového atomu CO buď se záporně nabitými kyslíky zeolitové mříže nebo s kladně nabitými kationty na opačné straně kanálu. CO;IR spectroskopie;vibrace;DFT
eng Similarities and Differences in IR spectra of CO Adsorbed in Alkali-Metal-Exchanged Zeolites Factors modulating the C-O stretching frequency of CO adsorbed on cation-exchanged zeolites are well understood today. Based on agreement of theoretical calculations with a number of IR spectra of CO adsorbed on different cation exchanged high-silica zeolites, a general model of CO vibrational dynamics in porous systems was proposed recently. We have extended our analysis for aluminum-rich zeolites where, based on periodic density functional calculations, new types of CO adsorption complexes were identified. The spectroscopic finger-prints of CO adsorption complexes in aluminum-rich zeolites are discussed and compared to those in high-silica zeolites. The effects on CO vibrational dynamics can be described as effects from bottom ??and effects from top. The effects from the bottom originate from the nature of a metal cation, its coordination to the zeolite, and a composition of framework in the proximity of a cation. The effects from top originate from (i) electrostatic interactions at the O-end of CO molecule (framework negatively charge oxygen and extra-framework cations participate) and (ii) a CO vibration against the channel wall at the O-end of CO. Examples including zeolites with different topology, Si/Al ratio and various extra-framework cations are discussed and a consistent interpretation of CO IR is offered. CO;IR Spectroscopy;Vibration;DFT

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