Water Splitting on Multifaceted SrTiO3 Nanocrystals: Calculations of Raman Vibrational Spectrum
Date
2022
Authors
Krasnenko, Vera
Rusevich, Leonid L.
Platonenko, Aleksander
Mastrikov, Yuri A.
Sokolov, Maksim
Kotomin, Eugene A.
Journal Title
Journal ISSN
Volume Title
Publisher
MDPI
Abstract
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. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.
Description
The financial support of M-ERA.net SunToChem project is greatly acknowledged by L.L.R. and Y.A.M. This paper is partly based upon COST (European Cooperation in Science and Technology) Action 18234 Short Term Scientific Mission. The support is greatly acknowledged by E.K. and V.K. The Institute of Solid State Physics, University of Latvia (Latvia) as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2. The computer resources were provided by the Stuttgart Supercomputing Center (HLRS project DEFTD 12939) and Latvian Super Cluster (LASC).
Keywords
Research Subject Categories::NATURAL SCIENCES , STO , Raman calculation , DFT , stepped surface