| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5417067 | Journal of Molecular Structure: THEOCHEM | 2009 | 7 Pages |
Abstract
The accessibility of cation sites inside the sodalite cages of Y zeolite (SIâ² sites) for adsorbate molecules (NO) is assessed by the cluster method, using hybrid functional (B3LYP) and by the ONIOM method, where B3LYP is used for the model system and the semiempirical PM6 method is applied to the real system. The stability of the adsorption complex at different cation sites is examined also by periodic DFT. Cu+ cations at SIâ² sites form adsorption complexes of comparable stability to those at the SII sites in the supercage.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ellie L. Uzunova, Hans Mikosch, Jürgen Hafner,