Interaction of Ti-Zeolites with Water. A Periodic ab Initio Study
- 27 January 1999
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 103 (6) , 988-994
- https://doi.org/10.1021/jp982916m
Abstract
No abstract availableKeywords
This publication has 44 references indexed in Scilit:
- Titanium-Containing Zeolites. A Periodic ab Initio Hartree−Fock CharacterizationThe Journal of Physical Chemistry B, 1998
- Periodic ab initio study of the oxidizing sites in Ti-containing zeolitesJournal of Molecular Catalysis A: Chemical, 1997
- Computational and EXAFS Study of the Nature of the Ti(IV) Active Sites in Mesoporous Titanosilicate CatalystsThe Journal of Physical Chemistry B, 1997
- Understanding the Catalytic Behavior of Zeolites: A First-Principles Study of the Adsorption of MethanolScience, 1996
- Theoretical insights on the mechanism of alkene epoxidation by H2O2 with titanium silicaliteChemical Communications, 1996
- Adsorption energies of NH3 and NH+4 in zeolites corrected for the long-range electrostatic potential of the crystalThe Journal of Chemical Physics, 1994
- Probing active sites in solid catalysts for the liquid-phase epoxidation of alkenesJournal of the Chemical Society, Chemical Communications, 1994
- Ab initioHartree-Fock modelling of zeolites: application to silico-chabaziteModelling and Simulation in Materials Science and Engineering, 1993
- Fourier-transform infrared and Raman spectra of pure and Al-, B-, Ti- and Fe-substituted silicalites: stretching-mode regionJournal of the Chemical Society, Faraday Transactions, 1993
- Hydration effect on titanium linkage to silicalite frameworkJournal of the Chemical Society, Chemical Communications, 1993