Theoretical chemistry of zeolite reactivity

E.A. Pidko, R.A. Santen, van

Research output: Chapter in Book/Report/Conference proceedingChapterAcademic

5 Citations (Scopus)
3 Downloads (Pure)


Keywords:density function theory;van der Waals (dispersion) interactions;MP2:DFT hybrid method;molecular recognition;non-localized charge compensation Summary This chapter contains sections titled: * Introduction * Methodology * Activation of Hydrocarbons in Zeolites: The Role of Dispersion Interactions * Molecular-Level Understanding of Complex Catalytic Reactions: MTO Process * Molecular Recognition and Confinement-Driven Reactivity * Structural Properties of Zeolites: Framework Al Distribution and Structure and Charge compensation of Extra-framework Cations *Summary and Outlook * References
Original languageEnglish
Title of host publicationZeolites and Catalysis: Synthesis, Reactions and Applications
EditorsJ. Cejka, A. Corma, S. Zones
Place of PublicationWeinheim
PublisherWiley-VCH Verlag
Pages301-334 334
Number of pages387
ISBN (Print)978-3-527-32514-6
Publication statusPublished - 2010


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