P., Mondal and C., Arunabhiram and K.K. , Hazarika and R.C., Deka (2004) Quantum chemical studies on acidity of isomorphously substituted ZSM-5 zeolite. Bulletin of the Catalysis Society of India, 3 . pp. 82-93.
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Abstract
The Brönsted acidity of a series of isomorphously substituted ZSM-5 zeolite has been studied by using reactivity indices based density functional theory (DFT). Fukui function ( f + ) and relative electrophilicity ( f + / f − ) of the acidic hydrogen atoms of Al, Ga and B substituted ZSM-5 zeolite show that the acidity of the isomorphously substituted zeoltie decreases in the order [Al]-ZSM-5 > [Ga]-ZSM- 5 >> [B]-ZSM-5, which is in very good agreement with the experimental results. The correct trend of acidity depends on optimized regions around the acidic hydrogen atom of the zeolite clusters.
| Item Type: | Article |
|---|---|
| Subjects: | Science > Chemistry |
| ID Code: | 196 |
| Deposited By: | Miss M Helen |
| Deposited On: | 28 Feb 2007 16:34 |
| Last Modified: | 28 Feb 2007 16:34 |
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