Issue 5, 2009
From the journal:

Physical Chemistry Chemical Physics

Computational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeolite

P. Nachtigall,ab   O. Bludský,a   L. Grajciar,a   D. Nachtigallová,a   M. R. Delgadoc  and  C. O. Areán*c  

* Corresponding authors

a Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, Praha 6, Czech Republic

b Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, Prague 2, Czech Republic

c Departamento de Química, Universidad de las Islas Baleares, Palma de Mallorca, Spain
E-mail: dqueep0@uib.es

Abstract

Adsorption (at a low temperature) of carbon monoxide and dinitrogen on a high-silica ferrierite-type zeolite (H-FER, Si : Al = 27.5 : 1) was investigated by means of variable temperature infrared spectroscopy and theoretical calculations at the periodic DFT level. This combined experimental and computational approach led to detailed characterization of several types of hydrogen-bonded OH⋯CO and OH⋯N2 complexes, formed by interaction between the adsorbed molecules and the Brønsted acid OH groups of the zeolite. CO or N2, forming linear complexes with OH groups pointing towards a sufficiently ample void space, show the largest adsorption enthalpy which was found to be in the (approximate) range of −25 to −29 kJ mol−1 for CO and −15 to −19 kJ mol−1 for N2. Less stable OH⋯CO or OH⋯N2 complexes can be formed when either the Brønsted acid OH group is involved in intra-zeolite hydrogen bonding or when the free space available is too small to allow formation of linear complexes without previous re-location of the proton of the OH group involved. The details of experimental IR spectra in the O–H, C–O, and N–N stretching regions could be interpreted on the basis of good agreement between experimental and calculated results.

Graphical abstract: Computational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeolite

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Article information

DOI
https://doi.org/10.1039/B812873A
Article type
Paper
Submitted
25 Jul 2008
Accepted
26 Sep 2008
First published
25 Nov 2008

Phys. Chem. Chem. Phys., 2009,11, 791-802

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Computational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeolite

P. Nachtigall, O. Bludský, L. Grajciar, D. Nachtigallová, M. R. Delgado and C. O. Areán, Phys. Chem. Chem. Phys., 2009, 11, 791 DOI: 10.1039/B812873A

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