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

Research output: Chapter in Book/Report/Conference proceeding › Chapter › Academic

5 Citations (Scopus)

3 Downloads (Pure)

Abstract

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 language	English
Title of host publication	Zeolites and Catalysis: Synthesis, Reactions and Applications
Editors	J. Cejka, A. Corma, S. Zones
Place of Publication	Weinheim
Publisher	Wiley-VCH Verlag
Pages	301-334 334
Number of pages	387
ISBN (Print)	978-3-527-32514-6
DOIs	https://doi.org/10.1002/9783527630295.ch11
Publication status	Published - 2010

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10.1002/9783527630295.ch11

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title = "Theoretical chemistry of zeolite reactivity",

abstract = "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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AU - Santen, van, R.A.

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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

U2 - 10.1002/9783527630295.ch11

DO - 10.1002/9783527630295.ch11

M3 - Chapter

SN - 978-3-527-32514-6

SP - 301

EP - 334334

BT - Zeolites and Catalysis: Synthesis, Reactions and Applications

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A2 - Corma, A.

A2 - Zones, S.

PB - Wiley-VCH Verlag

CY - Weinheim

ER -

Theoretical chemistry of zeolite reactivity

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