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Now showing items 31-40 of 47
Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals
(Nature Research, 2020)
A single radiation-induced superoxide ion O2- has been observed for the first time in metal oxides. This structural defect has been revealed in fast-neutron-irradiated (6.9×1018n/cm2) corundum (α-Al2O3) single crystals ...
Extraction–Pyrolytic Method for TiO2 Polymorphs Production
(MDPI, 2021)
The unique properties and numerous applications of nanocrystalline titanium dioxide (TiO2) are stimulating research on improving the existing and developing new titanium dioxide synthesis methods. In this work, we demonstrate ...
Epitaxial growth of perovskite oxide films facilitated by oxygen vacancies
(Royal Society of Chemistry, 2021)
Single-crystal epitaxial films of technologically important and scientifically intriguing multifunctional ABO3 perovskite-type metal oxides are essential for advanced applications and understanding of these materials. In ...
Oxygen evolution reaction on a N-doped Co0.5-terminated Co3O4 (001) surface
(De Gruyter, Latvian Academy of Sciences, 2020)
Recent experimental findings suggest that the catalytic activity of Co3O4 for oxygen evolution reaction (OER) could be improved by nitrogen doping. We present preliminary OER modelling on a N-doped Co3O4 surface, with ...
Evidence for the formation of two types of oxygen interstitials in neutron-irradiated α-Al2O3 single crystals
(Nature Research, 2021)
Due to unique optical/mechanical properties and significant resistance to harsh radiation environments, corundum (α-Al2O3) is considered as a promising candidate material for windows and diagnostics in forthcoming fusion ...
Water Splitting on Multifaceted SrTiO3 Nanocrystals: Computational Study
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)
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 ...
Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study
(MDPI, 2022)
The atomic structure of antiphase boundaries in Sr-doped lanthanum scandate (La1−xSrxScO3−δ) perovskite, promising as the proton conductor, was modelled by means of DFT method. Two structural types of interfaces formed by ...
Sr Doping and Oxygen Vacancy Formation in La1−xSrxScO3−δ Solid Solutions: Computational Modelling
(MDPI, 2022)
Sr-doped lanthanum scandate La1−xSrxScO3−δ (LSS) is a promising perovskite-type material for electrochemical applications such as proton conductors. Oxygen vacancy is a common defect in ABO3-type perovskites. It controls ...
Water Splitting on Multifaceted SrTiO3 Nanocrystals: Calculations of Raman Vibrational Spectrum
(MDPI, 2022)
Various 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 ...
Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies
(MDPI, 2023)
While the bulk strontium titanate (STO) crystal characteristics are relatively well known, ultrathin perovskites’ nanostructure, chemical composition, and crystallinity are quite complex and challenging to understand in ...