Volume 19, Issue 4 p. 338-338
Cover Profile
Free Access

Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory

Jeroen Van der Mynsbrugge

Jeroen Van der Mynsbrugge

Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA, 94720 USA

Center for Molecular Modeling, Ghent University, Tech Lane Ghent Science Park Campus A, Technologiepark 903, 9052, Zwijnaarde, Belgium

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Amber Janda

Amber Janda

Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA, 94720 USA

Present address: Department of Chemical Engineering, Stanford University, Stanford, CA, 94305 USA

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Li-Chiang Lin

Li-Chiang Lin

William G. Lowrie Department of Chemical and Biomolecular Engineering, The Ohio State University, 151 W. Woodruff Ave., Columbus, OH, 43210 USA

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Veronique Van Speybroeck

Veronique Van Speybroeck

Center for Molecular Modeling, Ghent University, Tech Lane Ghent Science Park Campus A, Technologiepark 903, 9052, Zwijnaarde, Belgium

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Martin Head-Gordon

Martin Head-Gordon

Department of Chemistry, University of California, Berkeley, CA, 94720 USA

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Prof. Dr. Alexis T. Bell

Corresponding Author

Prof. Dr. Alexis T. Bell

Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA, 94720 USA

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First published: 16 February 2018

Graphical Abstract

“How the zeolite structure affects the catalytic activity at Brønsted protons is not fully understood. Recent studies of alkane cracking and dehydrogenation demonstrate the importance of combining experimental measurements and theoretical simulations…” This and more about the story behind the front cover can be found in the Minireview at 10.1002/cphc.201701084.

Abstract

The front cover artwork is provided by Bell and co-workers. The image shows a butane molecule adsorbed at a Brønsted acid site inside the pores of zeolite H-MFI, surrounded by the products of monomolecular cracking and dehydrogenation reactions catalyzed by these sites. Read the full text of the Minireview at 10.1002/cphc.201701084.

How would you describe the significance of this research topic?

imageWhile acidic zeolites are widely used in the petroleum industry as catalysts for the production of fuels and chemicals, the precise influence of the zeolite structure on its catalytic activity is not fully clear. Focusing on monomolecular cracking and dehydrogenation of alkanes, our review compiles recent observations of how the confinement of Brønsted acid sites in zeolites can influence the observed kinetics, and shows how the origin of these observations can be understood by combining insights from theoretical simulations with experimental measurements. These fundamental insights can be used for a more rational selection or design of catalysts for specific applications. It is shown that understanding the effects of zeolite structure on the measured rate coefficient requires knowledge of the equilibrium constant for adsorption into the reactant state and the intrinsic rate coefficient of the reaction at reaction temperatures.

What was the inspiration for this cover design?

The cover image shows a close-up view of a single active site inside the zeolite pores, inspired by quantum chemical calculations. This picture illustrates the potential of theoretical simulations as an indispensable complementary tool for the study of adsorption and catalysis in zeolites, which can provide insights on length scales that are beyond the reach of even the most advanced experimental techniques.

Acknowledgements

This work was supported by a grant from Chevron Energy Technology Company. J.V.d.M. and V.V.S. also acknowledge funding from the Ghent University Special Research Fund (BOF). image