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Issue 7, 2010
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Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER

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Abstract

Periodic DFT calculations were performed on H-FER models having Si/Al ratios of 71 : 1, 35 : 1 and 8 : 1, in order to investigate the effect of aluminium content on the properties of the zeolite Brønsted acid sites. Relative stability of these sites was found to be dependent on Si/Al ratio, which is the main factor dictating the relative concentration of Brønsted acid sites having different types of local configuration, to the point that some types of acid site are formed only when the aluminium content of the zeolite is relatively high. The number of AlO4 tetrahedra sharing an oxygen with the SiO4 tetrahedron involved in the Brønsted acid site determines the Si–O(H)–Al angle, O–H stretching frequency and deprotonation energy (and hence acid strength). For Brønsted acid protons not involved in intra-zeolite H-bonding, a correlation was found between Si–O(H)–Al angle and O–H stretching frequency.

Graphical abstract: Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER

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Supplementary files

Article information


Submitted
03 Sep 2009
Accepted
07 Dec 2009
First published
14 Jan 2010

Phys. Chem. Chem. Phys., 2010,12, 1497-1506
Article type
Paper

Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER

L. Grajciar, C. O. Areán, A. Pulido and P. Nachtigall, Phys. Chem. Chem. Phys., 2010, 12, 1497
DOI: 10.1039/B917969K

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