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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Autores principales:	Maksim Sokolov, Yuri A. Mastrikov, Guntars Zvejnieks, Dmitry Bocharov, Eugene A. Kotomin, Veera Krasnenko
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	STO OER DFT stepped surface water splitting Chemical technology TP1-1185 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/fe2052fd68af44caa0d84d7be489969e
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spelling	oai:doaj.org-article:fe2052fd68af44caa0d84d7be489969e2021-11-25T17:05:55ZWater Splitting on Multifaceted SrTiO<sub>3</sub> Nanocrystals: Computational Study10.3390/catal111113262073-4344https://doaj.org/article/fe2052fd68af44caa0d84d7be489969e2021-10-01T00:00:00Zhttps://www.mdpi.com/2073-4344/11/11/1326https://doaj.org/toc/2073-4344Recent 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).Maksim SokolovYuri A. MastrikovGuntars ZvejnieksDmitry BocharovEugene A. KotominVeera KrasnenkoMDPI AGarticleSTOOERDFTstepped surfacewater splittingChemical technologyTP1-1185ChemistryQD1-999ENCatalysts, Vol 11, Iss 1326, p 1326 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	STO OER DFT stepped surface water splitting Chemical technology TP1-1185 Chemistry QD1-999
spellingShingle	STO OER DFT stepped surface water splitting Chemical technology TP1-1185 Chemistry QD1-999 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
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).
format	article
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
title	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_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_sort	water splitting on multifaceted srtio<sub>3</sub> nanocrystals: computational study
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/fe2052fd68af44caa0d84d7be489969e
work_keys_str_mv	AT maksimsokolov watersplittingonmultifacetedsrtiosub3subnanocrystalscomputationalstudy AT yuriamastrikov watersplittingonmultifacetedsrtiosub3subnanocrystalscomputationalstudy AT guntarszvejnieks watersplittingonmultifacetedsrtiosub3subnanocrystalscomputationalstudy AT dmitrybocharov watersplittingonmultifacetedsrtiosub3subnanocrystalscomputationalstudy AT eugeneakotomin watersplittingonmultifacetedsrtiosub3subnanocrystalscomputationalstudy AT veerakrasnenko watersplittingonmultifacetedsrtiosub3subnanocrystalscomputationalstudy
_version_	1718412752599384064

Water Splitting on Multifaceted SrTiO<sub>3</sub> Nanocrystals: Computational Study

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