Login for students

Login for employees

Publication detail

Theoretical and experimental study of CO adsorption on Ca-FER zeolite
Authors: Voleská Iva | Nachtigall Petr | Ivanova Elena | Hadjiivanov Konstantin | Bulánek Roman
Year: 2015
Type of publication: článek v odborném periodiku
Name of source: Catalysis Today
Publisher name: Elsevier Science BV
Place: Amsterdam
Page from-to: 53-61
Titles:
Language Name Abstract Keywords
cze Teoretická a experimentální studie adsorpce CO na Ca-FER zeolit Interakce CO s Ca-FER byla zkoumána kombinací IR spektroskopie a mikrokalorimetrie a pomocí DFT kalkulace. Vibrační pásy byly přiřazeny několika typům polykarbonylových komplexů. adsorpce; CO; vápník; FER; FTIR; DFT
eng Theoretical and experimental study of CO adsorption on Ca-FER zeolite The interaction of CO with Ca-FER was investigated by a combination of IR spectroscopy and microcalorimetry and by periodic DFT calculations employing the our correlation for calculations of CO stretching frequencies in order to gain more insight on Ca2+ cation coordination in the FER zeolite and site-specificity of CO stretching frequency in IR spectra of CO/Ca-FER system. Experimental data were interpreted on the basis of a good agreement between experimental and theoretical results. Detailed analysis of both theoretical and experimental results reveals that no individual band can be assigned to specific type of CO-Ca complex or to a one type of Ca2+ sites. On the contrary, several different type of (poly)carbonyl complexes contribute to each vibrational band discerned in the experimental IR spectra. The band at 2197 cm(-1) gradually shifting to 2194 cm(-1) with increasing coverage represents monocarbonyls at all Ca2+ sites and most stable dicarbonyls formed on Ca2+ cations at the intersection of channels. The band at 2188 cm(-1) is assigned to the dicarbonyl complexes on P6, M5, and M7 sites, whereas the band at 2184 cm(-1) belongs to the vibration of the less stable dicarbonyl complexes on P8 sites and to the tricarbonyl complexes on 12 sites. Comparison of results for Ca-FER with those reported previously for Mg-FER zeolite (R. Bulanek, I. Voleska, E. Ivanova, K. Hadjiivanov, P. Nachtigall, J. Phys. Chem. C 113 (2009) 11066) clearly showed that the differences in specific "effect from the bottom" are much smaller in the case of Ca2+ cations than in the case of Mg2+ cations due to the fact that large Ca2+ cations interacts with more framework oxygen atoms and they are farther from the zeolite framework than Mg2+ cations. Adsorption; CO; Calcium; Ferrierite; FTIR spectroscopy; Density functional theory

Departments

Other Parts

Map

en.mapy.cz

Services

Popular Links

© 2023 University of Pardubice, Studentská 95, 532 10 Pardubice 2
Phone: +420 466 036 111, 466 036 112, 466 036 113
Webmaster, RSS
Data box ID: f5vj9hu
Accessibility Statement
CC BY-NC-ND 4.0Creative CommonsAttributionNonCommercialNoDerivatives