First Principles Studies on Boron Sites in Zeolites

Federica Trudu, Gloria Tabacchi, Aldo Gamba, Ettore Fois
  • The Journal of Physical Chemistry A, November 2007, American Chemical Society (ACS)
  • DOI: 10.1021/jp072071r

Boron in zeolites

What is it about?

Zeolites are porous crystals generally made by aluminum, silicon, and oxygen. Substitution of aluminum with boron generates a very particular kind of defect: an interruption of the regular structure of these materials. To gather insight on this type of defect, we simulated these materials using accurate calculation approaches.

Why is it important?

Our calculations evidenced that, from the energetic viewpoint, boron prefers to be bonded to three oxygen atoms, instead of four (as aluminum does).


Gloria Tabacchi
university of insubria

Recently, materials with interrupted framework have received much attention, because they can be modified by adding new functionalities just at the interrupted site. It is nice to see that our work may still be of help for these new exciting developments in applications.

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The following have contributed to this page: Gloria Tabacchi