Computational Investigation into the Origins of Lewis Acidity in Zeolites

The catalytic abilities of zeolites are attributed largely to their acidic properties, in both the Brønsted (proton donating) and Lewis (electron accepting) senses, although the origin and mechanism of the Lewis acidity remain unclear. Here is presented a computational approach to identifying Lewis acid sites in zeolite frameworks by analyzing the major candidate structures, such as the Al hydroperoxide shown in the Figure.