Relationship between acidity and catalytic reactivity of Faujasite Zeolite: a periodic DFT study

C. Liu, G. Li, E.J.M. Hensen, E.A. Pidko

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

43 Citaten (Scopus)
6 Downloads (Pure)

Samenvatting

The fundamental aspects of Brønsted acidity and catalytic reactivity of faujasite-type zeolites were investigated by periodic DFT calculations. The adsorption energies of ammonia and pyridine on the Brønsted acid site (BAS) were used to determine the acidity. It is demonstrated that the acid strength of zeolite materials increases with rising Si/Al ratio (low-silica faujasite), and then levels off at high Si/Al ratio (high-silica faujasite). The presence of multinuclear extra framework Al (EFAl) in the sodalite cages substantially enhances the Brønsted acidity. The catalytic reactivity of faujasite toward protolytic propane cracking correlates well with the characterized acidity by base adsorption. However, for H/D exchange reaction of benzene the presence of EFAl species can induce deviations between the measured acidity and the reactivity of faujasite catalysts, indicating that acidity and reactivity are not always directly correlated.
Originele taal-2Engels
Pagina's (van-tot)570–577
TijdschriftJournal of Catalysis
Volume344
DOI's
StatusGepubliceerd - 2016

Vingerafdruk

Duik in de onderzoeksthema's van 'Relationship between acidity and catalytic reactivity of Faujasite Zeolite: a periodic DFT study'. Samen vormen ze een unieke vingerafdruk.

Citeer dit