期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 59, 期 41, 页码 18145-18150出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202005841
关键词
defects; K-edge XAS; L-edge XAS; titanium silicalite-1; UV; Vis spectroscopy
资金
- CERIC-ERIC Consortium
- Elettra Sincrotrone Trieste
- UNINETT Sigma2-the National Infrastructure for High Performance Computing and Data Storage in Norway [NN9381K]
- Italian ministry of University and Research through the PRIN 2107 program [2017KKP5ZR]
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.
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