ZSM-5 Zeolite: Complete al bond connectivity and implications on structure formation from solid-state NMR and quantum chemistry calculations

Abstract

Al site distribution in the structurally complex and industrially important ZSM-5 zeolite is determined by studying the spectroscopic response of Al(OSi)4 units and using a self-consistent combination of up-to-date solid-state NMR correlations (29Si-27Al and 1H-27Al D-HMQC) and quantum chemistry methods (DFT-D). To unravel the driving forces behind specific Al sitting positions, our approach focuses on ZSM-5 containing its more efficient OSDA, tetrapropylammonium.