Publikace detail

Theoretical and experimental study of CO adsorption on Ca-FER zeolite

Autoři: Voleská Iva | Nachtigall Petr | Ivanova Elena | Hadjiivanov Konstantin | Bulánek Roman

Rok: 2015

Druh publikace: článek v odborném periodiku

Název zdroje: Catalysis Today

Název nakladatele: Elsevier Science BV

Místo vydání: Amsterdam

Strana od-do: 53-61

Tituly:

Jazyk	Název	Abstrakt	Klíčová slova
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

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