A DFT study on direct benzene hydroxylation catalyzed by framework Fe and Al sites in zeolites

Abstract

Three-coordinated framework Fe sites in zeolites were theoretically demonstrated to show Lewis acidity and superior catalytic activity for the titled reaction compared with extra-framework Fe sites that were generally considered as the active species, while the corresponding Al sites are not reactive. This catalytic distinctness is ascribed to their divergent α-oxygen structures.