Titanium Defective Sites in TS-1: Structural Insights by Combining Spectroscopy and Simulation.,Angewandte Chemie International Edition

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Titanium Defective Sites in TS-1: Structural Insights by Combining Spectroscopy and Simulation.
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2020-07-10 , DOI: 10.1002/anie.202005841
Matteo Signorile ₁ , Luca Braglia ₂ , Valentina Crocellà ₁ , Piero Torelli ₂ , Elena Groppo ₁ , Gabriele Ricchiardi ₁ , Silvia Bordiga _{1,

3} , Francesca Bonino ₁

Affiliation

Ti silicates, and in particular, titanium silicalite‐1 (TS‐1), are nowadays important catalysts for several partial oxidation reactions in the presence of aqueous H₂O₂ 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.

中文翻译：

TS-1中的钛缺陷位点：结合光谱学和模拟的结构见解。

钛硅酸盐，特别是钛硅沸石-1（TS-1），是当今在H ₂ O ₂水溶液存在下进行数次部分氧化反应的重要催化剂作为氧化剂。尽管对这种材料进行了大量研究，但一些基本方面仍不清楚。特别是，除了被认为是主要活性物种的完美四面体位点以外，有缺陷的Ti位点的结构和催化作用尚未在文献中进行定量讨论。我们通过电子光谱学的结果评估了有缺陷的钛位点的结构特征，这是通过量子力学模拟来解释的。已公开有力的证据来支持以下事实：最常见的缺陷Ti位点（通常在TS-1文献中报道）是嵌入沸石骨架中的单体Ti中心，其八面体局部对称变形。

更新日期：2020-07-10

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