Synthesis, Structure, and Energetic Characteristics of Perovskite Photocatalyst SrTiO3: an Experimental and DFT Study


Kudaibergen A.D. Kuspanov Z.B. Issadykov A.N. Beisenov R.E. Mansurov Z.A. Yeleuov M.A. Daulbayev C.B.
20 November 2023Institute of Combustion Problems, al-Farabi Kazakh State National University

Eurasian Chemico-Technological Journal
2023#25Issue 3139 - 146 pp.

SrTiO3-based photocatalysts have become widely used due to their excellent properties such as high thermal stability, photocorrosion resistance, and stable structure that can be modified by doping and making composites. In this work, SrTiO3 powder was prepared from Sr(NO3)2 and TiO2 precursors by a simple chemical precipitation method followed by calcination. It was determined that calcination at 900 °C followed by treatment in nitric acid solution produced cubic SrTiO3 particles without the presence of any impurities. In addition, structural, morphology, and energetic characterization using experimental and theoretical aspects are presented. Within the framework of density functional theory, the electronic properties of SrTiO3 have been investigated in the Quantum ESPRESSO software package using the PBE functional under the generalized gradient approximation (GGA). The band structure and density of states were obtained, and the width of the bandgap was determined.

DFT , PBE , Photocatalysts , Precipitation method , Quantum ESPRESSO , SrTiO3

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Satbayev University, 22a Satbayev str., Almaty, Kazakhstan
Institute of Nuclear Physics, 1 Ibragimova str., Almaty, Kazakhstan
Joint Institute for Nuclear Research, 6 Joliot-Curie str., Moscow Region, Dubna, Russian Federation
Kazakh-British Technical University, 59 Tole by Str., Almaty, Kazakhstan
Institute of Combustion Problems, 172 Bogenbay Batyr str., Almaty, Kazakhstan
National Laboratory Astana, Nazarbayev University, 53 Kabanbay Batyr Ave, Astana, Kazakhstan

Satbayev University
Institute of Nuclear Physics
Joint Institute for Nuclear Research
Kazakh-British Technical University
Institute of Combustion Problems
National Laboratory Astana

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