The electronic states and Lewis acidity of surface aluminum atoms in γ-Al2O3 model cluster: An ab initio MO study
✍ Scribed by Hiroto Tachikawa; Takeshi Tsuchida
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 457 KB
- Volume
- 96
- Category
- Article
- ISSN
- 1381-1169
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✦ Synopsis
The electronic states of the surface and bulk aluminum ions in y-Al,O, have been determined by using ab initio molecular orbital (MO) method. As bulk and surface models of y-AlzOs, [Al(OH),J3-" and [Al(OH),_,]4-" (n=4, 6) clusters for one-unit model and [A120(OH>,,J4-" and [A120(OH),_2]6-m (m=6, 10) clusters for two-unit model are chosen. Lewis Acidity of central aluminum ion in each model cluster is characterized by means of both electron density on Al and the energy level of the lowest unoccupied MO (LUMO) , Geometry optimization of the model cluster leads to the conclusion that reactivity of surface aluminum is governed by the location of Al relative to oxygen layer as welt as the electronic state of surface Al site.