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A Density Functional Study of Acidic Hydroxyl Groups in Zeolites and Their Interaction with Carbon Monoxide

✍ Scribed by Farnworth, Kevin J.; O'Malley, Patrick J.

Book ID
111933775
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
555 KB
Volume
100
Category
Article
ISSN
0022-3654

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The Brensted acid strength and related characteristics of bridging hydroxyl groups in [Al]-, [Gal-and [Fe]-frameworksubstituted zeolites have been studied using a model cluster density functional approach based on a gradient-corrected exchange-correlation energy functional. The acidity is found to d