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

Maksim Sokolov, Yuri A. Mastrikov, Eugene A. Kotomin () and Joachim Maier
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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
Joachim Maier: Max Planck Institute for Solid State Research

A chapter in High Performance Computing in Science and Engineering '23, 2026, pp 109-117 from Springer

Abstract: 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.

Date: 2026
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-031-91312-9_8

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DOI: 10.1007/978-3-031-91312-9_8

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