A DFT study of isomerization and transalkylation reactions of aromatic species catalyzed by acidic zeolites

Authors
Rozanska, X Saintigny, X van Santen, RA Hutschka, F
Citation
X. Rozanska et al., A DFT study of isomerization and transalkylation reactions of aromatic species catalyzed by acidic zeolites, J CATALYSIS, 202(1), 2001, pp. 141-155
Citations number
88
Categorie Soggetti
Physical Chemistry/Chemical Physics","Chemical Engineering
Journal title
JOURNAL OF CATALYSIS
ISSN journal
00219517 → ACNP
Volume
202
Issue
1
Year of publication
2001
Pages
141 - 155
Database
ISI
SICI code
0021-9517(20010815)202:1<141:ADSOIA>2.0.ZU;2-Y
Abstract
A theoretical study of the isomerization and transalkylation reactions of a romatic species catalyzed by acidic zeolite is reported. Cluster DFT calcul ations have been performed. All different reported mechanisms of isomerizat ion and transalkylation have been investigated and analyzed. The aromatic s pecies considered in this study are benzene, toluene, and alkylated thiophe ne and derivatives. (C) 2001 Academic Press.