Abstract: The interaction of SO2 molecules with active sites of HY zeolite was studied by means of density functional model cluster calculations employing a generalized gradient approximation (GGA) of the exchange-correlation functional. A fragment of the zeolite framework which contains an acid bridging hydroxyl group and an adjacent basic oxygen center was modeled by the cluster H3SiO(H)AlSiH3. The equilibrium geometry structures were determined for various donor-acceptor and hydrogen-bonded conformers of SO2/HY adsorption complexes, These two adsorption interactions are similarly weak with the hydrogen-bonded form being more stable by about 2 kcal/mol. In this most stable conformer, the interaction of the sulfur atom with the adjacent oxygen center leads to additional stabilization. The assignment of the SO2/HY complexes to hydrogen bonded species is confirmed by a comparison of experimental and calculated adsorption induced shifts of SO2 and OH vibrational frequencies.

Cite: Nasluzov V.A. , Shor A.M. , Nörtemann F. , Staufer M. , Yudanov I.V. , Rösch N.
Density Functional Study of SO2 Adsorption in HY Zeolites
Journal of Molecular Structure: THEOCHEM. 1999. V.466. N1-3. P.235-244. WOS Scopus РИНЦ ANCAN

Dates:

Submitted:	Aug 14, 1998
Accepted:	Nov 6, 1998
Published online:	Jun 7, 1999

Identifiers:

Web of science:	WOS:000080893800024
Scopus:	2-s2.0-0033603211
Elibrary:	13314104
Chemical Abstracts:	1999:360486
Chemical Abstracts (print):	131:135024

Citing:

DB	Citing
Web of science	13
Scopus	15