Theoretical chemistry of zeolite reactivity

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

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureHoofdstukAcademic

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Samenvatting

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
Originele taal-2Engels
TitelZeolites and Catalysis: Synthesis, Reactions and Applications
RedacteurenJ. Cejka, A. Corma, S. Zones
Plaats van productieWeinheim
UitgeverijWiley-VCH Verlag
Pagina's301-334 334
Aantal pagina's387
ISBN van geprinte versie978-3-527-32514-6
DOI's
StatusGepubliceerd - 2010

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Pidko, E. A., & Santen, van, R. A. (2010). Theoretical chemistry of zeolite reactivity. In J. Cejka, A. Corma, & S. Zones (editors), Zeolites and Catalysis: Synthesis, Reactions and Applications (blz. 301-334 334). Weinheim: Wiley-VCH Verlag. https://doi.org/10.1002/9783527630295.ch11