Regioselectivity of Al–O Bond Hydrolysis during Zeolites Dealumination Unified by Brønsted–Evans–Polanyi Relationship

• Published in: ACS catalysis Vol. 5; no. 1; pp. 11 - 15
• Main Authors: Silaghi, Marius-Christian, Chizallet, Céline, Petracovschi, Elena, Kerber, Torsten, Sauer, Joachim, Raybaud, Pascal
• Format: Journal Article
• Language: English
• Published: American Chemical Society 02.01.2015
• Subjects: water dissociation; pentahedral aluminum; zeolite; dealumination; Al−O bond activation; density functional theory

We determine the mechanism of the initiation of Al–O­(H) bond breaking for zeolitic structures mordenite (MOR), faujasite (FAU), MFI, and chabazite (CHA) with high Si/Al ratio occurring during dealumination. Periodic density functional theory calculations demonstrate that water adsorption on the Al...