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Large-Scale Ab Initio Modeling of Hydrogen Production on Stepped Surfaces of $$\text {SrTiO}_3$$ SrTiO 3 Perovskite Nanoparticles

In: High Performance Computing in Science and Engineering '23

Author

Listed:
  • Maksim Sokolov

    (University of Duisburg-Essen, Theoretical Inorganic Chemistry)

  • Yuri A. Mastrikov

    (University of Latvia, Institute of Solid State Physics)

  • Eugene A. Kotomin

    (University of Latvia, Institute of Solid State Physics
    Max Planck Institute for Solid State Research)

  • Joachim Maier

    (Max Planck Institute for Solid State Research)

Abstract

As recently was observed, photocatalytic activity toward water splitting of strontium titanate $$\text {SrTiO}_3$$ SrTiO 3 (STO) is greatly enhanced by creating multifaceted nanoparticles. To understand this effect, we developed a model for two types of surfaces of this nanoparticle, flat and double-stepped. Large-scale density functional theory calculations of water adsorption on these surfaces were performed, to gain insight into water adsorption on single-stepped surface and focuses on proton migration and thermodynamics of hydrogen evolution reaction within the framework of computational hydrogen electrode. We conclude that ridge positions on single- and double-stepped surfaces are nearly identical in terms of adsorption configurations and energetics.

Suggested Citation

  • Maksim Sokolov & Yuri A. Mastrikov & Eugene A. Kotomin & Joachim Maier, 2026. "Large-Scale Ab Initio Modeling of Hydrogen Production on Stepped Surfaces of $$\text {SrTiO}_3$$ SrTiO 3 Perovskite Nanoparticles," Springer Books, in: Thomas Ludwig & Peter Bastian & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '23, pages 109-117, Springer.
    • Handle: RePEc:spr:sprchp:978-3-031-91312-9_8
    DOI: 10.1007/978-3-031-91312-9_8
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