ZSM-5 Zeolite: Complete Al Bond Connectivity and Implications on Structure Formation from Solid-State NMR and Quantum Chemistry Calculations

Eddy Dib (1) , Tzonka Mineva (1) , Emmanuel Veron (2) , Vincent Sarou-Kanian (2) , Franck Fayon (2) , Bruno Alonso (1)

1 ICGM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier
2 CEMHTI - Conditions Extrêmes et Matériaux : Haute Température et Irradiation

The 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 focus on ZSM-5 containing its more efficient OSDA, tetrapropylammonium.

Mots clés: zeolites; NMR; DFT

Domaines: Matériaux; Chimie théorique et/ou physique

Eddy Dib, Tzonka Mineva, Emmanuel Veron, Vincent Sarou-Kanian, Franck Fayon, et al.. ZSM-5 Zeolite: Complete Al Bond Connectivity and Implications on Structure Formation from Solid-State NMR and Quantum Chemistry Calculations. Journal of Physical Chemistry Letters, 2018, 9, pp.19 - 24. ⟨10.1021/acs.jpclett.7b03050⟩. ⟨hal-01667318⟩