Various photocatalysts are being currently studied with the aim of increasing the photocatalytic efficiency of water splitting for production of hydrogen as a fuel and oxygen as a medical gas. A noticeable increase of hydrogen production was found recently experimentally on the anisotropic faces (facets) of strontium titanate (SrTiO3, STO) nanoparticles. In order to identify optimal sites for water splitting, the first principles calculations of the Raman vibrational spectrum of the bulk and stepped (facet) surface of a thin STO film with adsorbed water derivatives were performed. According to our calculations, the Raman spectrum of a stepped STO surface differs from the bulk spectrum, which agrees with the experimental data. The characteristic vibrational frequencies for the chemisorption of water derivatives on the surface were identified. Moreover, it is also possible to distinguish between differently adsorbed hydrogen atoms of a split water molecule. Our approach helps to select the most efficient (size and shape) perovskite nanoparticles for efficient hydrogen/oxygen photocatalytic production.
Keywords: DFT; Raman calculation; STO; stepped surface.