A periodic density functional theory study of intermolecular isomerization of toluene and benzene catalyzed by acidic mordenite zeolite: Effect of the zeolite steric constraints

X. Rozanska; R.A. Santen, van; F. Hutschka

doi:10.1021/jp014125h

A periodic density functional theory study of intermolecular isomerization of toluene and benzene catalyzed by acidic mordenite zeolite: Effect of the zeolite steric constraints

X. Rozanska, R.A. Santen, van, F. Hutschka

Research output: Contribution to journal › Article › Academic › peer-review

24 Citations (Scopus)

Abstract

A periodic density functional theory study of the isomerization reactions of toluene and benzene catalyzed by acidic mordenite is reported. Reaction energy diagrams including transition-state energies of disproportionation and direct transalkylation reactions are presented and analyzed. Alternative reaction pathways have been considered. The use of periodic structure calculations allows analysis of steric constraints that occur within zeolite micropores. General rules concerning the influence of steric constraints in relation with reaction mechanism are described

Original language	English
Pages (from-to)	4652-4657
Number of pages	6
Journal	Journal of Physical Chemistry B
Volume	106
Issue number	18
DOIs	https://doi.org/10.1021/jp014125h
Publication status	Published - 2002

Access to Document

10.1021/jp014125h

Cite this

@article{029184aa16ce4f46a6f08bcd2167799e,

title = "A periodic density functional theory study of intermolecular isomerization of toluene and benzene catalyzed by acidic mordenite zeolite: Effect of the zeolite steric constraints",

abstract = "A periodic density functional theory study of the isomerization reactions of toluene and benzene catalyzed by acidic mordenite is reported. Reaction energy diagrams including transition-state energies of disproportionation and direct transalkylation reactions are presented and analyzed. Alternative reaction pathways have been considered. The use of periodic structure calculations allows analysis of steric constraints that occur within zeolite micropores. General rules concerning the influence of steric constraints in relation with reaction mechanism are described",

author = "X. Rozanska and {Santen, van}, R.A. and F. Hutschka",

year = "2002",

doi = "10.1021/jp014125h",

language = "English",

volume = "106",

pages = "4652--4657",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

publisher = "American Chemical Society",

number = "18",

}

A periodic density functional theory study of intermolecular isomerization of toluene and benzene catalyzed by acidic mordenite zeolite: Effect of the zeolite steric constraints. / Rozanska, X.; Santen, van, R.A.; Hutschka, F.
In: Journal of Physical Chemistry B, Vol. 106, No. 18, 2002, p. 4652-4657.

Research output: Contribution to journal › Article › Academic › peer-review

TY - JOUR

T1 - A periodic density functional theory study of intermolecular isomerization of toluene and benzene catalyzed by acidic mordenite zeolite: Effect of the zeolite steric constraints

AU - Rozanska, X.

AU - Santen, van, R.A.

AU - Hutschka, F.

PY - 2002

Y1 - 2002

N2 - A periodic density functional theory study of the isomerization reactions of toluene and benzene catalyzed by acidic mordenite is reported. Reaction energy diagrams including transition-state energies of disproportionation and direct transalkylation reactions are presented and analyzed. Alternative reaction pathways have been considered. The use of periodic structure calculations allows analysis of steric constraints that occur within zeolite micropores. General rules concerning the influence of steric constraints in relation with reaction mechanism are described

AB - A periodic density functional theory study of the isomerization reactions of toluene and benzene catalyzed by acidic mordenite is reported. Reaction energy diagrams including transition-state energies of disproportionation and direct transalkylation reactions are presented and analyzed. Alternative reaction pathways have been considered. The use of periodic structure calculations allows analysis of steric constraints that occur within zeolite micropores. General rules concerning the influence of steric constraints in relation with reaction mechanism are described

U2 - 10.1021/jp014125h

DO - 10.1021/jp014125h

M3 - Article

SN - 1520-6106

VL - 106

SP - 4652

EP - 4657

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 18

ER -

A periodic density functional theory study of intermolecular isomerization of toluene and benzene catalyzed by acidic mordenite zeolite: Effect of the zeolite steric constraints

Abstract

Access to Document

Fingerprint

Cite this