Acid-based catalysis in zeolites investigated by density-functional methods

Autor(en)

Juergen Hafner, Lubomir Benco, Tomas Bucko

Abstrakt

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 Bronsted 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.

Organisation(en)

Computergestützte Materialphysik

Journal

Topics in Catalysis

Band

37

Seiten

41-54

Anzahl der Seiten

14

ISSN

1022-5528

DOI

https://doi.org/10.1007/s11244-006-0003-z

Publikationsdatum

2006

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/6a3db6fb-d286-45fd-9f3d-5c093aa47e4e