Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

Abstract

This review puts the development of molecular modeling methods in the context of their applications to zeolitic active sites. We attempt to highlight the utmost necessity of close cooperation between theory and experiment, resulting both in advances in computational methods and in progress in experimental techniques.

Keywords

• molecular modeling
• zeolite
• transition metal sites
• Brønsted and Lewis acid sites
• multiple bond activation
• DFT