What is it about?
Titanium-containing zeolites are widely used in industry as catalysts for oxidation in mild conditions. In zeolites, titanium is normally coordinated to four oxygen atoms of the framework. However, titanium may expand its coordination from four to six, acting as a Lewis acid with respect to bases present in the channels and cages of zeolites. Water is one of those bases. How does water influence the structure of the Titanium sites? Is it possible to get this information from the electronic spectrum of the material? We have found an answer to these questions using theoretical models of hydrated titanium zeolites.
Why is it important?
We have simulated the electronic bands detected by UV/Vis spectra, and we have explained how these bands depend on the number of molecules bonded to the titanium center. With this information, we can determine not only the water content of the sample, but also the coordination number and the structure of the titanium sites from the UV/VIs bands detected experimentally.
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This page is a summary of: Bathochromic Effects in Electronic Excitation Spectra of Hydrated Ti Zeolites: A Theoretical Characterization, ChemPhysChem, March 2008, Wiley, DOI: 10.1002/cphc.200700719.
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