Ab initio molecular dynamics study of the Brnsted acid site in a gallium zeolite

Ettore Fois, Aldo Gamba, Gloria Tabacchi
  • Physical Chemistry Chemical Physics, January 1999, Royal Society of Chemistry
  • DOI: 10.1039/a807300g

Gallium sites and zeolite acidity

What is it about?

Zeolites are porous materials with lots of industrial applications. For example, hydrocarbon cracking reactions in oil industry occur thanks to zeolites: indeed we can say that any drop of gasoline has spent some time inside the pores of zeolites! These useful reactions are due to acid sites which can be found in silanol groups, typically found at defects, or in "bridging hydroxyls", between silicon and aluminum atoms in the zeolite framework. In some zeolites, these aluminum atoms may be replaced by gallium. What is the effect on the acitity of zeolites?

Why is it important?

Protons in silanol groups are less acid, and hence less reactive, than bridging protons. Here we showed that gallium zeolites are less reactive than aluminum zeolites because their acid sites are similar to silanols, hence less acid.

Perspectives

Gloria Tabacchi
university of insubria

This work showed how accurate computer simulation could give valuable information on the structure of the reactive center of important industrial catalysts.

Read Publication

http://dx.doi.org/10.1039/a807300g

The following have contributed to this page: Gloria Tabacchi

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