On the formation of titanyl (TiO) groups in mesoporous and microporous titanosilicate catalysts: a computational study
- 1 January 1997
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- No. 19,p. 1881-1882
- https://doi.org/10.1039/a704567k
Abstract
Density functional theory calculations are reported which suggests that titanyl groups, TiIV O, can form by relatively low energy pathways in titanium(IV) silicate catalysts, thereby providing a possible route to the active oxygen donating site responsible for partial oxidation reactions in these materials.Keywords
This publication has 21 references indexed in Scilit:
- Computational and EXAFS Study of the Nature of the Ti(IV) Active Sites in Mesoporous Titanosilicate CatalystsThe Journal of Physical Chemistry B, 1997
- The Titanium(IV)‐Catalyzed Epoxidation of Alkenes by tert‐Alkyl HydroperoxidesAngewandte Chemie International Edition in English, 1996
- Introductory lecture. Catalysis and surface science at high resolutionFaraday Discussions, 1996
- Heterogeneous catalysts obtained by grafting metallocene complexes onto mesoporous silicaNature, 1995
- Synthesis, Characterization, and Catalytic Activity of Ti-MCM-41 StructuresJournal of Catalysis, 1995
- Titanium-containing mesoporous molecular sieves for catalytic oxidation of aromatic compoundsNature, 1994
- Synthesis of an ultralarge pore titanium silicate isomorphous to MCM-41 and its application as a catalyst for selective oxidation of hydrocarbonsJournal of the Chemical Society, Chemical Communications, 1994
- X-ray structure refinement and pyroelectric investigation of fresnoite, Ba2TiSi2O8Ferroelectrics, 1985
- Synthetic and mechanistic aspects of metal-catalysed epoxidations with hydroperoxidesJournal of Molecular Catalysis, 1980
- Metal-catalyzed epoxidation of olefins with organic hydroperoxides I. A comparison of various metal catalystsJournal of Catalysis, 1973