Electronic spectra of titanium sites in zeolites.
What is it about?
Interpreting real-lab experimental data is often a hard task, but computational models can provide some help. Here, for example, we calculated the electronic spectra of titanium-containing zeolites and found that a widespread criterion for interpreting these spectra was wrong. This has contributed to a better knowledge of these porous materials, which have large use in industry as mild oxidation catalysts.
Why is it important?
We have considered systems containing titanium sites with a tetrahedral geometry and we have calculated their electronic spectra. We have found that zeolites containing only one type of Ti sites give spectra with multiple bands. This occurs also for the simplest tetrahedral Ti species, the TiCl4 molecule. Hence, a spectrum with multiple bands is not an evidence of chemically different titanium sites in a Ti-zeolite. This result is important because it helps researchers to correctly interpret experimental data for a widespread class of industrial catalysts.
The following have contributed to this page: Gloria Tabacchi
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