On the Molecular Models of Lewis Acid Sites on the Surface of γ-Al2 O3 and in Zeolites: A Density Functional Study of CO Adsorption
Journal of Structural Chemistry
, E-ISSN: 1573-8779
||Zeolite Cluster Model Lewis Acid Site Aluminum Atom Adsorption Complex
G. K. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences
Adsorption complexes of CO-Lewis acid sites with 3- and 5-coordinated Al3+ are modeled by the density functional method using the cluster approach. Cluster models of the site with 4-coordinated Al3+ on the surface of γ-Al2O3 and in zeolites are suggested. For these models of adsorption complexes, C-O vibration frequencies are calculated and the energetics of CO adsorption is evaluated.