Water Splitting on Multifaceted SrTiO<sub>3</sub> Nanocrystals: Computational Study
Recent experimental findings suggest that strontium titanate SrTiO<sub>3</sub> (STO) photocatalytic activity for water splitting could be improved by creating multifaceted nanoparticles. To understand the underlying mechanisms and energetics, the model for faceted nanoparticles was creat...
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MDPI AG
2021-10-01
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| author | Maksim Sokolov Yuri A. Mastrikov Guntars Zvejnieks Dmitry Bocharov Eugene A. Kotomin Veera Krasnenko |
| author_facet | Maksim Sokolov Yuri A. Mastrikov Guntars Zvejnieks Dmitry Bocharov Eugene A. Kotomin Veera Krasnenko |
| author_sort | Maksim Sokolov |
| collection | DOAJ |
| description | Recent experimental findings suggest that strontium titanate SrTiO<sub>3</sub> (STO) photocatalytic activity for water splitting could be improved by creating multifaceted nanoparticles. To understand the underlying mechanisms and energetics, the model for faceted nanoparticles was created. The multifaceted nanoparticles’ surface is considered by us as a combination of flat and “stepped” facets. Ab initio calculations of the adsorption of water and oxygen evolution reaction (OER) intermediates were performed. Our findings suggest that the “slope” part of the step showed a natural similarity to the flat surface, whereas the “ridge” part exhibited significantly different adsorption configurations. On the “slope” region, both molecular and dissociative adsorption modes were possible, whereas on the “ridge”, only dissociative adsorption was observed. Water adsorption energies on the “ridge” ( <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>1.50</mn></mrow></semantics></math></inline-formula> eV) were significantly higher than on the “slope” ( <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>0.76</mn></mrow></semantics></math></inline-formula> eV molecular; <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>0.83</mn></mrow></semantics></math></inline-formula> eV dissociative) or flat surface ( <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>0.79</mn></mrow></semantics></math></inline-formula> eV molecular; <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>1.09</mn></mrow></semantics></math></inline-formula> eV dissociative). |
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| spelling | doaj.art-fe2052fd68af44caa0d84d7be489969e2023-11-22T22:45:32ZengMDPI AGCatalysts2073-43442021-10-011111132610.3390/catal11111326Water Splitting on Multifaceted SrTiO<sub>3</sub> Nanocrystals: Computational StudyMaksim Sokolov0Yuri A. Mastrikov1Guntars Zvejnieks2Dmitry Bocharov3Eugene A. Kotomin4Veera Krasnenko5Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV1063 Riga, LatviaInstitute of Solid State Physics, University of Latvia, Kengaraga 8, LV1063 Riga, LatviaInstitute of Solid State Physics, University of Latvia, Kengaraga 8, LV1063 Riga, LatviaInstitute of Solid State Physics, University of Latvia, Kengaraga 8, LV1063 Riga, LatviaInstitute of Solid State Physics, University of Latvia, Kengaraga 8, LV1063 Riga, LatviaInstitute of Physics, University of Tartu, W.Ostwaldi 1, 50411 Tartu, EstoniaRecent experimental findings suggest that strontium titanate SrTiO<sub>3</sub> (STO) photocatalytic activity for water splitting could be improved by creating multifaceted nanoparticles. To understand the underlying mechanisms and energetics, the model for faceted nanoparticles was created. The multifaceted nanoparticles’ surface is considered by us as a combination of flat and “stepped” facets. Ab initio calculations of the adsorption of water and oxygen evolution reaction (OER) intermediates were performed. Our findings suggest that the “slope” part of the step showed a natural similarity to the flat surface, whereas the “ridge” part exhibited significantly different adsorption configurations. On the “slope” region, both molecular and dissociative adsorption modes were possible, whereas on the “ridge”, only dissociative adsorption was observed. Water adsorption energies on the “ridge” ( <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>1.50</mn></mrow></semantics></math></inline-formula> eV) were significantly higher than on the “slope” ( <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>0.76</mn></mrow></semantics></math></inline-formula> eV molecular; <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>0.83</mn></mrow></semantics></math></inline-formula> eV dissociative) or flat surface ( <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>0.79</mn></mrow></semantics></math></inline-formula> eV molecular; <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>1.09</mn></mrow></semantics></math></inline-formula> eV dissociative).https://www.mdpi.com/2073-4344/11/11/1326STOOERDFTstepped surfacewater splitting |
| spellingShingle | Maksim Sokolov Yuri A. Mastrikov Guntars Zvejnieks Dmitry Bocharov Eugene A. Kotomin Veera Krasnenko Water Splitting on Multifaceted SrTiO<sub>3</sub> Nanocrystals: Computational Study Catalysts STO OER DFT stepped surface water splitting |
| title | Water Splitting on Multifaceted SrTiO<sub>3</sub> Nanocrystals: Computational Study |
| title_full | Water Splitting on Multifaceted SrTiO<sub>3</sub> Nanocrystals: Computational Study |
| title_fullStr | Water Splitting on Multifaceted SrTiO<sub>3</sub> Nanocrystals: Computational Study |
| title_full_unstemmed | Water Splitting on Multifaceted SrTiO<sub>3</sub> Nanocrystals: Computational Study |
| title_short | Water Splitting on Multifaceted SrTiO<sub>3</sub> Nanocrystals: Computational Study |
| title_sort | water splitting on multifaceted srtio sub 3 sub nanocrystals computational study |
| topic | STO OER DFT stepped surface water splitting |
| url | https://www.mdpi.com/2073-4344/11/11/1326 |
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