Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

Abstract

A break and a flip: Quantum mechanical/molecular mechanical calculations are used to investigate the structures of the active sites in silicalite doped with heteroatoms from Groups 4 and 14. These calculations reveal that tripodal (see picture; Si yellow, O red, H white, heteroatom blue) or bipodal sites, formed through hydrolysis and inversion, are preferred.