Results of periodic first-principles calculations on boron containing zeolites are presented. The boron site trigonal-to-tetrahedral transition is studied in model B-SOD and B-FER. We show how boron acid sites in different frameworks respond differently to bases.
First principles studies on boron sites
FOIS, ETTORE SILVESTRO;GAMBA, ALDO;TABACCHI, GLORIA;TRUDU, FEDERICA
2008-01-01
Abstract
Results of periodic first-principles calculations on boron containing zeolites are presented. The boron site trigonal-to-tetrahedral transition is studied in model B-SOD and B-FER. We show how boron acid sites in different frameworks respond differently to bases.
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