Acid-based Catalysis in Zeolites Investigated by Density-Functional Methods

Zeolites are a unique class of microporous aluminosilicates with multiple applications as molecular sieves, detergents, desiccants and acid catalysts. Their catalytic activity is determined by Brønsted and Lewis acid sites created by protonation or activation by metallic cations. The reactivity of the acid sites is strongly influenced by the geometry and the flexibility of the zeolitic framework. Recent investigations of the reactivity of zeolites and simulations of catalytic reactions based on periodic-density-functional calculations are reviewed.