A periodic density functional theory study of gallium-exchanged mordenite

X. Rozanska, M. Garcia Sanchez, E.J.M. Hensen, R.A. Santen, van

Research output: Contribution to journalArticleAcademicpeer-review

15 Citations (Scopus)
2 Downloads (Pure)

Abstract

Several reconstructions of catalytic active sites in gallium-exchanged mordenite have been analyzed using periodic density functional theory method. It is found that a number of structures in which gallium is present as Ga(III)Hx, Ga(II)Ga(II)Hx, and Ga(III)Ga(I)Hx can be reached under alkane dehydrogenation conditions. The transition barrier for the rate determining step in alkane dehydrogenation are evaluated. The values indicate that these gallium structures can catalyze alkane dehydrogenation and suggest an alternative reaction route in addition to those that have been proposed before.
Original languageEnglish
Pages (from-to)509-520
Number of pages12
JournalComptes Rendus Chimie
Volume8
Issue number3-4
DOIs
Publication statusPublished - 2005

Fingerprint

Dive into the research topics of 'A periodic density functional theory study of gallium-exchanged mordenite'. Together they form a unique fingerprint.

Cite this