Theoretical chemistry of zeolite reactivity

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

doi:10.1002/9783527630295.ch11

Theoretical chemistry of zeolite reactivity

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

Inorganic Materials & Catalysis

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/Congresprocedure › Hoofdstuk › Academic

5 Citaten (Scopus)

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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-2	Engels
Titel	Zeolites and Catalysis: Synthesis, Reactions and Applications
Redacteuren	J. Cejka, A. Corma, S. Zones
Plaats van productie	Weinheim
Uitgeverij	Wiley-VCH Verlag
Pagina's	301-334 334
Aantal pagina's	387
ISBN van geprinte versie	978-3-527-32514-6
DOI's	https://doi.org/10.1002/9783527630295.ch11
Status	Gepubliceerd - 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

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AB - 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

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10.1002/9783527630295.ch11