Water Splitting on Multifaceted SrTiO3 Nanocrystals: Calculations of Raman Vibrational Spectrum

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dc.contributor.authorKrasnenko, Vera
dc.contributor.authorRusevich, Leonid L.
dc.contributor.authorPlatonenko, Aleksander
dc.contributor.authorMastrikov, Yuri A.
dc.contributor.authorSokolov, Maksim
dc.contributor.authorKotomin, Eugene A.
dc.date.accessioned2023-01-12T19:07:26Z
dc.date.available2023-01-12T19:07:26Z
dc.date.issued2022
dc.descriptionThe financial support of M-ERA.net SunToChem project is greatly acknowledged by L.L.R. and Y.A.M. This paper is partly based upon COST (European Cooperation in Science and Technology) Action 18234 Short Term Scientific Mission. The support is greatly acknowledged by E.K. and V.K. The Institute of Solid State Physics, University of Latvia (Latvia) as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2. The computer resources were provided by the Stuttgart Supercomputing Center (HLRS project DEFTD 12939) and Latvian Super Cluster (LASC).en_US
dc.description.abstractVarious photocatalysts are being currently studied with the aim of increasing the photocatalytic efficiency of water splitting for production of hydrogen as a fuel and oxygen as a medical gas. A noticeable increase of hydrogen production was found recently experimentally on the anisotropic faces (facets) of strontium titanate (SrTiO3, STO) nanoparticles. In order to identify optimal sites for water splitting, the first principles calculations of the Raman vibrational spectrum of the bulk and stepped (facet) surface of a thin STO film with adsorbed water derivatives were performed. According to our calculations, the Raman spectrum of a stepped STO surface differs from the bulk spectrum, which agrees with the experimental data. The characteristic vibrational frequencies for the chemisorption of water derivatives on the surface were identified. Moreover, it is also possible to distinguish between differently adsorbed hydrogen atoms of a split water molecule. Our approach helps to select the most efficient (size and shape) perovskite nanoparticles for efficient hydrogen/oxygen photocatalytic production. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.en_US
dc.description.sponsorshipM-ERA.net SunToChem project; COST Action 18234 Short Term Scientific Mission; LRS project DEFTD 12939; the Institute of Solid State Physics, University of Latvia as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2.en_US
dc.identifier.doi10.3390/ma15124233
dc.identifier.issn1996-1944
dc.identifier.urihttps://www.mdpi.com/1996-1944/15/12/4233
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/61751
dc.language.isoengen_US
dc.publisherMDPIen_US
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²en_US
dc.relation.ispartofseriesMaterials;15 (12)
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCESen_US
dc.subjectSTOen_US
dc.subjectRaman calculationen_US
dc.subjectDFTen_US
dc.subjectstepped surfaceen_US
dc.titleWater Splitting on Multifaceted SrTiO3 Nanocrystals: Calculations of Raman Vibrational Spectrumen_US
dc.typeinfo:eu-repo/semantics/articleen_US
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