Ti-Based Catalysts and Photocatalysts: Characterization and Modeling

Abstract

This perspective article aims to underline how cutting-edge synchrotron radiation spectroscopies such as extended X-ray absorption spectroscopy (EXAFS), X-ray absorption near edge structure (XANES), high resolution fluorescence detected (HRFD) XANES, X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS) have played a key role in the structural and electronic characterization of Ti-based catalysts and photocatalysts, representing an important additional value to the outcomes of conventional laboratory spectroscopies (UV-Vis, IR, Raman, EPR, NMR etc.). Selected examples are taken from the authors research activity in the last two decades, covering both band-gap and shape engineered TiO₂ materials and microporous titanosilicates (ETS-10, TS-1 and Ti-AlPO-5). The relevance of the state of the art simulation techniques as a support for experiments interpretation is underlined for all the reported examples.

Keywords: DFT; ETS-10; X-ray techniques; TiO2 photocatalyst; Titanium-silicalite-1; post Hartree-Fock methods.