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As recently was observed, photocatalytic activity toward water splitting of strontium titanate \(\text {SrTiO}_3\) (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.

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

  • 章节

  • 发表日期：

    2026年

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  • Maksim Sokolov,
  • Yuri A. Mastrikov,
  • Eugene A. Kotomin,
  • Joachim Maier

摘要

As recently was observed, photocatalytic activity toward water splitting of strontium titanate \(\text {SrTiO}_3\) (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.