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.
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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).
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This page is a summary of: ChemInform Abstract: First Principles Studies on Boron Sites in Zeolites., ChemInform, February 2008, Wiley, DOI: 10.1002/chin.200807004.
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