First principles studies on boron sites

Ettore Fois, Aldo Gamba, Gloria Tabacchi, Federica Trudu
2019 Figshare  
Green open access version of the paper:First principles studies on boron sitesPublished in:Stud. Surf. Sci. Catal. 2008, 174, 751-754 DOI: https://doi.org/10.1016/S0167-2991(08)80305-9AbstractResults 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.
doi:10.6084/m9.figshare.7763165 fatcat:f6vh5rlm3jbx7cxx5ncmaui6se