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Titanium Defective Sites in TS‐1: Structural Insights by Combining Spectroscopy and Simulation
Author(s) -
Signorile Matteo,
Braglia Luca,
Crocellà Valentina,
Torelli Piero,
Groppo Elena,
Ricchiardi Gabriele,
Bordiga Silvia,
Bonino Francesca
Publication year - 2020
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.202005841
Subject(s) - octahedron , titanium , tetrahedron , monomer , catalysis , spectroscopy , zeolite , crystallography , materials science , chemical physics , electronic structure , chemistry , computational chemistry , crystal structure , physics , organic chemistry , metallurgy , quantum mechanics , polymer , composite material
Ti silicates, and in particular, titanium silicalite‐1 (TS‐1), are nowadays important catalysts for several partial oxidation reactions in the presence of aqueous H 2 O 2 as an oxidant. Despite the numerous studies dealing with this material, some fundamental aspects are still unclear. In particular, the structure and the catalytic role of defective Ti sites, other than perfect tetrahedral sites recognized as the main active species, has not been quantitatively discussed in the literature. We assess the structural features of defective Ti sites on the basis of outcomes of electronic spectroscopies, as interpreted through quantum mechanical simulation. Strong evidence is disclosed to support the fact that the most common defective Ti sites, often reported in the TS‐1 literature, are monomeric Ti centers that are embedded in the zeolite framework, and which have a distorted octahedral local symmetry.