Theory of zeolite catalysis

R.A. Santen, van, X. Rozanska

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The reactivity of acidic zeolites to the activation of hydrocarbons is used to illustrate different modeling approaches applied to catalysis. Quantum-chemical calculations of transition-state and ground-state energies can be used to determine elementary rate constants. But to predict overall kinetics, quantum-mechanical studies have to be complemented with statistical methods to compute adsorption isotherms and diffusion constants as a function of micropore occupation. The relatively low turnover frequencies of zeolite-catalyzed reactions compared to superacid-catalyzed reactions are due mainly to high activation energies of the elementary rate constants of the proton-activated reactions. These high values are counteracted by the significant interaction energies of hydrocarbons with the zeolite micro pore wall dominated by van der Waals interactions.
Original languageEnglish
Title of host publicationMolecular modeling and theory in chemical engineering
EditorsA. Chakraborty
Place of PublicationSan Diego
PublisherAcademic Press Inc.
Number of pages39
ISBN (Print)0-12-743274-4
Publication statusPublished - 1991

Publication series

NameAdvances in chemical engineering
ISSN (Print)0065-2377

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    Santen, van, R. A., & Rozanska, X. (1991). Theory of zeolite catalysis. In A. Chakraborty (Ed.), Molecular modeling and theory in chemical engineering (pp. 399-437). (Advances in chemical engineering; Vol. 28). Academic Press Inc..