Book chapter
Ab initio simulations of zeolite reactivity
Theoretical Aspects of Heterogeneous Catalysis, pp.77-108
Kluwer Academic Publishers
2001
Abstract
The ab initio pseudopotential plane wave DFT simulation of the structure and properties of zeolite active sites and elementary catalytic reactions are discussed through the example of the protonation of water and the first step in the protolytic cracking mechanism of saturated hydrocarbons.
Details
- Title
- Ab initio simulations of zeolite reactivity
- Authors/Creators
- J.G. Ángyán (Author/Creator) - Nancy-UniversitéD.F. Parsons (Author/Creator) - Nancy-UniversitéY. Jeanvoine (Author/Creator) - Université d'Évry Val-d'Essonne
- Contributors
- W. Lipscomb (Editor)I. Prigogine (Editor)J. Maruani (Editor)S. Wilson (Editor)H. Ågren (Editor)D. Avnir (Editor)J. Cioslowski (Editor)R. Daudel (Editor)E.K.U. Gross (Editor)W.F. van Gunsteren (Editor)K. Hirao (Editor)I. Hubač (Editor)M.P. Levy (Editor)G.L. Malli (Editor)R. McWeeny (Editor)P.G. Mezey (Editor)M.A.C. Nascimento (Editor)J. Rychlewski (Editor)S.D. Schwartz (Editor)Y.G. Smeyers (Editor)S. Suhai (Editor)O. Tapia (Editor)P.R. Taylor (Editor)R.G. Woolley (Editor)
- Publication Details
- Theoretical Aspects of Heterogeneous Catalysis, pp.77-108
- Publisher
- Kluwer Academic Publishers; Dordrecht
- Identifiers
- 991005545415607891
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Book chapter
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