TS-1 from First Principles†

Aldo Gamba, Gloria Tabacchi, Ettore Fois
  • The Journal of Physical Chemistry A, December 2009, American Chemical Society (ACS)
  • DOI: 10.1021/jp905110s

The location of Ti atoms in the TS-1 catalyst

What is it about?

TS-1, titanium silicalite, is used in industrial plants as a catalyst for hydrocarbon oxidative processes. It operates at mild conditions using hydrogen peroxide as the oxygen source and generating water as a byproduct. It is considered a milestone in catalysis for sustainable technologies. The location of Ti atoms in the catalyst is at the origin of its unique properties: it has been much studied and is still discussed. Our work provided an important contribution to this issue.

Why is it important?

We modeled an industrially relevant material: the TS-1 zeolite. We built TS-1 models characterized by different positioning of the Ti atoms and calculated energy and properties of these models. This theoretical study allowed to deduce the most probable distribution of Ti atoms in this important heterogeneous catalyst.


Gloria Tabacchi (Author)
university of insubria

In perspective, one of the key point of this work is that UV−vis transitions in titanium zeolites occur from framework oxygen bands to empty states localized on Ti. The participation of extended states to the UV transitions in Ti zeolites could explain the photoconducting properties highlighted in some Ti zeolites. Thus, in addition to catalysis, TS-1 could be suitable for applications in other fields, such as solar cell technology. Indeed, titanium zeolites have already been found to have photovoltaic activity: hence, they might be used in dye-sensitized solar cells as porous electron-transport materials (i.e., as an alternative to TiO2 nanoparticles). In my view, this work provides solid conceptual bases for the perspective use of TS-1 in this important area.

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The following have contributed to this page: Gloria Tabacchi