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.
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This page is a summary of: TS-1 from First Principles†, The Journal of Physical Chemistry A, December 2009, American Chemical Society (ACS), DOI: 10.1021/jp905110s.
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