Periodic density functional and FTIR spectroscopic studies on CO adsorption on the zeolite Na-FER

0088755 - ÚOCHB 2008 RIV NL eng J - Journal Article
Nachtigall, Petr - Rodríguez Delgado, M. - Frolich, K. - Bulánek, R. - Turnes Palomino, G. - López Bauca, C. - Otero Areán, C.
Periodic density functional and FTIR spectroscopic studies on CO adsorption on the zeolite Na-FER.
[Periodická DFT a FTIR spektroskopická studie CO adsorpce na zeolitu Na-FER.]
Microporous and Mesoporous Materials. Roč. 106, 1/3 (2007), s. 162-173. ISSN 1387-1811. E-ISSN 1873-3093
R&D Projects: GA MŠMT LC512; GA AV ČR KJB4040402
Grant - others:UIB(ES) MAT2005-05350
Institutional research plan: CEZ:AV0Z40550506
Keywords : CO adsorption * dual cation site * Na-FER * periodic DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.210, year: 2007

Carbon monoxide adsorption on Na-FER was studied by a combination of variable-temperature IR spectroscopy and computational methods involving, mainly, periodic density functional theory and wCO/rCO correlation. Both, C–O stretching frequency and interaction energy of adsorption complexes were investigated.

Adsorpce CO na zeolitu Na-FER byla studována pomocí kombinace variable-temperature IR spektroskopie a periodického DFT modelu spolu s /"omega/r/" korelační metodou. Byly studovány změny vibračních frekvencí v důsledku adsorpce a adsorpční tepla.
Permanent Link: http://hdl.handle.net/11104/0150178