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Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates.

Physical chemistry chemical physics : PCCP (2009-06-25)
David Lesthaeghe, Veronique Van Speybroeck, Michel Waroquier
ABSTRACT

Zeolites provide a unique setting for heterogeneous Brønsted acid catalysis, because the effects of the surrounding framework on fundamental reaction kinetics go well beyond what would be expected for a mere reaction flask. This aspect becomes very pronounced when bulky molecules form key intermediates for the reaction under study, which is exactly when the interaction between the framework and the intermediate is maximal. We will use the example of methanol-to-olefin conversion (MTO), and, more specifically, the constant interplay between the inorganic host framework and the organic hydrocarbon pool co-catalyst, to illustrate how zeolite confinement directly influences catalytic reaction rates. Theoretical calculations are used to isolate and quantify these specific effects, with the main focus on methylbenzenes in ZSM-5, as the archetypical MTO catalyst. This review intends to give an overview of recent theoretical insights, which have proven to provide an ideal complementary tool to experimental investigations. In addition, we will also introduce the role of zeolite breathing in activating a catalytic cycle.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
沸石
Sigma-Aldrich
介孔结构的硅铝酸盐, MCM-41 (hexagonal)