Water Splitting on Multifaceted SrTiO3 Nanocrystals: Computational Study

Recent experimental findings suggest that strontium titanate SrTiO3 (STO) photocatalytic activity for water splitting could be improved by creating multifaceted nanoparticles. To understand the underlying mechanisms and energetics, model faceted nanoparticles was created. The nanoparticles’ surface is considered us as a combination of flat “stepped” facets. Ab initio calculations adsorption oxygen evolution reaction (OER) intermediates were performed. Our “slope” part step showed natural similarity to surface, whereas “ridge” exhibited significantly different configurations. On region, both molecular dissociative modes possible, on “ridge”, only observed. Water energies ( −1.50 eV) higher than −0.76 eV molecular; −0.83 dissociative) or −0.79 −1.09 dissociative).