Computational chemistry of zeolite catalysis

E. A. Pidko; E. J.M. Hensen

doi:10.1016/B978-0-444-63506-8.00003-3

Computational chemistry of zeolite catalysis

E. A. Pidko
, E. J.M. Hensen

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

7 Citations (Scopus)

1 Downloads (Pure)

Abstract

This chapter presents an introductory overview of the basic concepts, power, capabilities, and limitations of modern quantum-chemical techniques for studying reactivity and chemical properties of zeolites. The subjects discussed here will include the methodological aspects of computational chemistry crucial for modeling extended chemical systems as well as recent relevant examples of application of computational methodologies for developing new concepts of zeolite reactivity. Emphasis will be made on the use of computational approaches for unraveling molecular-level phenomena underlying catalytic properties of zeolites.

Original language	English
Title of host publication	Zeolites and Zeolite-like Materials
Editors	B. Selz, L. Kustov
Place of Publication	Amsterdam
Publisher	Elsevier
Pages	111-135
Number of pages	25
ISBN (Print)	978-0-444-63506-8
DOIs	https://doi.org/10.1016/B978-0-444-63506-8.00003-3
Publication status	Published - 23 May 2016

Keywords

Ab initio calculations
Catalysis
DFT calculations
Microkinetic modeling
Thermodynamics
Zeolites

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10.1016/B978-0-444-63506-8.00003-3

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keywords = "Ab initio calculations, Catalysis, DFT calculations, Microkinetic modeling, Thermodynamics, Zeolites",

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AU - Hensen, E. J.M.

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N2 - This chapter presents an introductory overview of the basic concepts, power, capabilities, and limitations of modern quantum-chemical techniques for studying reactivity and chemical properties of zeolites. The subjects discussed here will include the methodological aspects of computational chemistry crucial for modeling extended chemical systems as well as recent relevant examples of application of computational methodologies for developing new concepts of zeolite reactivity. Emphasis will be made on the use of computational approaches for unraveling molecular-level phenomena underlying catalytic properties of zeolites.

AB - This chapter presents an introductory overview of the basic concepts, power, capabilities, and limitations of modern quantum-chemical techniques for studying reactivity and chemical properties of zeolites. The subjects discussed here will include the methodological aspects of computational chemistry crucial for modeling extended chemical systems as well as recent relevant examples of application of computational methodologies for developing new concepts of zeolite reactivity. Emphasis will be made on the use of computational approaches for unraveling molecular-level phenomena underlying catalytic properties of zeolites.

KW - Ab initio calculations

KW - Catalysis

KW - DFT calculations

KW - Microkinetic modeling

KW - Thermodynamics

KW - Zeolites

UR - https://www.scopus.com/pages/publications/84978712223

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M3 - Chapter

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SN - 978-0-444-63506-8

SP - 111

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BT - Zeolites and Zeolite-like Materials

A2 - Selz, B.

A2 - Kustov, L.

PB - Elsevier

CY - Amsterdam

ER -

Computational chemistry of zeolite catalysis

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Keywords

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