Modeling the Nucleation of Zeolite A

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• 作者：Chao-Shiang Yang ; Jos茅 Miguel Mora-Fonz ; C. Richard A. Catlow
• 刊名：Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：November 27, 2013
• 年：2013
• 卷：117
• 期：47
• 页码：24796-24803
• 全文大小：297K
• 年卷期：v.117,no.47(November 27, 2013)
• ISSN：1932-7455

文摘

The nucleation mechanism of zeolite A is investigated by means of Density Functional Theory (DFT) calculations. We calculated the Gibbs free energy change for the polymerization and cyclization reactions involved in the nucleation of zeolite A in the gas phase and solution between 298 and 450 K. Our analysis reveals that the four-ring species formed could be the most likely to participate in the nucleation of zeolite A, and its nucleation mechanism could proceed by a reaction route which involves the formation of the double-four-ring.