NDLI: Configuration of MFI-type zeolite interacting with the probe molecule P(CH$_{3}$)$_{3}$

Content Provider	Springer Nature Link
Author	Yang, Gang Zhou, Lijun Liu, Xianchun Han, Xiuwen Bao, Xinhe
Copyright Year	2007
Abstract	With P(CH$_{3}$)$_{3}$ as the probe molecule adsorbed on titanium silicalite (TS-1) zeolite, the special and important role of T12 site in MFI-type zeolite was clearly elucidated. There are altogether three active sites present in TS-1 zeolite with Ti at the T12 site. Owing to the preferential adsorption of probe molecules on the first Brönsted acidic site, the Ti12 center will probably fail to show Lewis acidity. The ionic [HP(CH$_{3}$)$_{3}$]$^{+}$ species can be stabilized by the first or second Brönsted acidic site, with the former energetically favored. The latter was formed through the transfer of the ionic [HP(CH$_{3}$)$_{3}$]$^{+}$ species from the first to the second Brönsted acidic site.
Starting Page	353
Ending Page	356
Page Count	4
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	18
Issue Number	3
e-ISSN	15729001
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2007-03-16
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Configuration Density functional Probe molecule Zeolite Theoretical and Computational Chemistry Physical Chemistry Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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Configuration of MFI-type zeolite interacting with the probe molecule P(CH$_{3}$)$_{3}$ – a theoretical study