Dealumination mechanisms of zeolites and extra-framework aluminum confinement

• Published in: Journal of catalysis Vol. 339; pp. 242 - 255
• Main Authors: Silaghi, Marius-Christian, Chizallet, Céline, Sauer, Joachim, Raybaud, Pascal
• Format: Journal Article
• Language: English
• Published: San Diego Elsevier Inc 01.07.2016; Elsevier BV; Elsevier
• Subjects: adsorption; aluminum; aluminum hydroxide; Bronsted acids; Catalysis; Catalysts; catalytic activity; chemical bonding; Chemical bonds; Chemical Sciences; Dealumination; Density functional theory; Extra-framework aluminum; Faujasite; Gibbs free energy; hydrolysis; materials science; Mordenite; Pentahedral aluminum; SSZ-13; Zeolite; zeolites; ZSM-5; Extra-framework aluminum; Dealumination; Pentahedral aluminum; ZSM-5; Faujasite; SSZ-13; Mordenite; Density functional theory; Zeolite; DFT

[Display omitted] •Mechanisms for zeolite dealumination are unraveled by DFT calculations.•Water molecules adsorb on Al, in anti to Brønsted acid sites, before Al–O breaking.•Various orientations for Al–O breaking can take place at high water loadings.•BEP relationships exist but degrade as hydrolyz...