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Theoretical and Computational Approaches to Interface Phenomena pp 219–243Cite as

Density Functional Studies of Boron Substituted Zeolite ZSM-5

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Abstract

Zeolites are porous crystalline aluminosilicates.1–7 Their crystal structures are composed of SiO4 and AlO4 − tetrahedra. These basic building blocks interconnect to form networks of cavities that permit the transport of molecules and ions relevant to many environmental and catalytic processes.8–10 The sizes and shapes of the channels markedly affect the rates at which molecules and ions diffuse. As a result, zeolites can perform highly selective separations. In addition, the channels contain bridging hydroxyl (Si-OH-Al) groups that catalyze a wide variety of chemical reactions. These Brønsted acid sites form when a proton compensates the negative charge that evolves with the isomorphous substitution of Si by Al. The catalytic activity of zeolites is therefore directly related to the amount of Al incorporated into the siliceous framework. The increased presence of Al also structurally weakens zeolites. Therefore, the ratio of Si: Al measures both zeolite acidity and stability. This ratio ranges from 1–25 in commercial zeolite catalysts. Theoretical models of zeolite acid sites increase our understanding of their structure and acidity and facilitate the design of new catalysts and molecular sieves.

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Authors and Affiliations

  1. Pacific Northwest Laboratory, Molecular Science Research Center, Richland, Washington, 99352, USA

    Mark S. Stave & John B. Nicholas

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  1. Mark S. Stave
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Editors and Affiliations

  1. South Dakota State University, Brookings, South Dakota, USA

    Harrell Lee Sellers

  2. Amoco Research Center, Naperville, Illinois, USA

    Joseph Thomas Golab

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Stave, M.S., Nicholas, J.B. (1994). Density Functional Studies of Boron Substituted Zeolite ZSM-5. In: Sellers, H.L., Golab, J.T. (eds) Theoretical and Computational Approaches to Interface Phenomena. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-1319-7_12

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  • DOI: https://doi.org/10.1007/978-1-4899-1319-7_12

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