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wszystkich: 928
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Wyniki wyszukiwania dla: POLYESTERS, SOLID STATE NMR, DFT CALCULATIONS
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Mixed ionic-electronic conductivity and structural properties of strontium-borate glass containing nanocrystallites of Bi2 VO5.5
PublikacjaSamples of strontium borate glass containing bismuth vanadate nanocrystallites were prepared. Nanocomposites containing up to 45mol% of the Bi2VO5.5 phase exhibit electrical properties closer to the strontium-borate glass than to the ferroelectric Bi2VO5.5 ceramic. The glass matrix still may contain some part of bismuth and vanadium ions even after crystallization process and there is too little of crystalline phase to observe...
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Singlet Exciton Diffusion in Vacuum-Evaporated Films of Amine-Based Materials as Studied by Photocurrent and Photoluminescence Quenching Methods
PublikacjaThe singlet exciton diffusion lengths are determined by the photoconductivity as well as the luminescence surface quenching technique, in vacuum‐evaporated layers of (4,4′,4″‐tris(N‐(3‐methylphenyl)‐N‐phenylylamino) triphenylamine) (m‐MTDATA), 4,4′,4″‐tris[2‐naphthyl(phenyl)amino] triphenylamine (2TNATA), and N,N′‐diphenyl‐N,N′‐bis(3‐methylphenyl)‐[1,1′‐biphenyl]‐4,4′‐diamine (TPD) which are frequently used for fabrication of electroluminescent...
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Electronic structure of TbBa2Cu3O7
PublikacjaW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej hipotetycznego materiału TbBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Tb zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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On the selectivity of nanostructured semiconductor gas sensors
Publikacja.
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Combining tight-binding and molecular dynamics methods to model the behaviour of metals in the plastic regime
PublikacjaOpisujemy zastosowanie metody dwuskalowej (kwantowo-klasycznej) w zastosowaniu do metali. Region energetycznie najważniejszy jest traktowany kwantowo, podczas gdy reszta układu jest traktowana klasycznie. Wprowadzamy własną implementację metody oraz przedstawiamy uzyskane wyniki dla metali.
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Electronic structure of CeBa2Cu3O7.
PublikacjaPrzeprowadzono obliczenia ab initio struktury elektronowej związku CeBa2Cu3-O7(Ce123) metodą LAPW oraz porównano z analogicznymi strukturami otrzymanymi dla YBa2Cu3O7 (Y123), NdBa2Cu3O7(Nd123) i PrBa2Cu3O7(Pr123). Wszystkie wyliczone struktury pasmowe są zasadniczo podobne. W pracy postawiono hipotezę dotyczącą korelacji pomiędzy silnym rozszczepieniem spinowym w Pr123 i Ce123a niestabilnością strukturalną tych układów.
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Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublikacjaOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
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A Concept for Safe and Less Expensive Acceleration of a Marine Steam Turbine Start-up
PublikacjaThis paper analyses the issue of accelerated start-up of a marine steam turbine, which is an important problem because the start-up of a steam machine involves the combustion of fuel that is not transformed into useful energy. To find novel technologies that offer improvements in this aspect is essential due to restrictions on reducing ship emissions. Thus, the shorter the start-up time, the better for the environment and economy....
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Simplified Numerical Model for Transient Flow of Slurries at Low Concentration
PublikacjaRapid transients are particularly dangerous in industrial hydro-transport systems, where solid-liquid mixtures are transported via long pressure pipelines. A mathematical description of such flow is difficult due to the complexity of phenomena and difficulties in determining parameters. The main aim of the study was to examine the influence of the simplified mixture density and wave celerity description on satisfactory reproduction...
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Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2=CFCl) initiated by OH radicals
PublikacjaThe atmospheric degradation of chlorotrifluoroethylene (CTFE) by OH˙ was investigated using density functional theory (DFT). The potential energy surfaces were also defined in terms of single-point energies derived from the linked cluster CCSD(T) theory. With an energy barrier of −2.62 to −0.99 kcal mol−1 using the M06-2x method, the negative temperature dependence was determined. The OH˙ attack on Cα and Cβ atoms (labeled pathways...
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An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublikacjaAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
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Can sodium 1-alkylsulfonates participate in the sodium dodecyl sulfate micelle formation?
PublikacjaThe aggregation behavior of sodium dodecyl sulfate (SDS) was studied in an aqueous solution in the presence of increasing concentrations of selected sodium 1-alkylsulfonates, namely sodium 1-octanesulfonate, sodium 1-decanesulfonate, and sodium 1-dodecanesufonate. The critical micelle concentration (CMC) of SDS was determined by conductivity and fluorescence intensity measurements. The steady-state fluorescence quenching experiments...
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublikacjaWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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Dynamic model of nuclear power plant turbine
PublikacjaThe paper presents the dynamic multivariable model of Nuclear Power Plant steam turbine. Nature of the processes occurring in a steam turbine causes a task of modeling it very difficult, especially when this model is intended to be used for on-line optimal process control (model based) over wide range of operating conditions caused by changing power demand. Particular property of developed model is that it enables calculations...
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Effect of Tool Positioning Factors on the Strength of Dissimilar Friction Stir Welded Joints of AA7075-T6 and AA6061-T6
PublikacjaFriction Stir Welding (FSW) is a solid-state bonding technique. There are many direct and indirect factors affecting the mechanical and microstructural properties of the FSW joints. Tool offset, tilt angle, and plunge depth are determinative tool positioning in the FSW process. Investigating the effect of these factors simultaneously with other parameters such as process speeds (rotational speed and translational speed) and tool...
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Presence of antibiotics in the aquatic environment in Europe and their analytical monitoring: Recent trends and perspectives
PublikacjaThe presence of antibiotics and their metabolites in the aquatic environment exerts a negative impact on all organisms. Moreover, the easy migration of these substances to drinking water may also have serious consequences for public health, such as drug resistance. Although antibiotics and their metabolites are detected in surface waters and wastewater, there are still no systemic solutions preventing environmental pollution with...
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Tailoring structural properties of lanthanum orthoniobates through an isovalent substitution on the Nb-site
PublikacjaTetragonal polymorph of lanthanum orthoniobate can be stabilized to room temperature by the substitution of Nb with an isovalent element. LaNb1-xAsxO4 (0 < x ≤ 0.3), where As is an element stabilizing tetragonal structure, were successfully synthesized with combined co-precipitation and solid-state reaction method. The phase transition temperature, above which the material has tetragonal structure, decreases linearly with increasing...
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Hydration of Oxometallate Ions in Aqueous Solution
PublikacjaThe strength of hydrogen bonding to and structure of hydrated oxometallate ions in aqueous solution have been studied by double difference infrared (DDIR) spectroscopy and large-angle X-ray scattering (LAXS), respectively. Anions are hydrated by accepting hydrogen bonds from the hydrating water molecules. The oxygen atom of the permanganate and perrhenate ions form weaker and longer hydrogen bonds to water than the hydrogen bonds...
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Synthesis and Characterization of Poly(zwitterionic) Structures for Energy Conversion and Storage
PublikacjaZwitterions are unique class of molecules that possess two functional groups bearing electric charges, one positive and second negative. This setup results in peculiar properties such as high water retention and anti-fouling capability. Therefore, zwitterionic coatings and gels are commonly applied in e.g. biosensing and bioelectronic devices. Despite those applications, there are other perspectives for zwitterionic materials....
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Thermostability and photophysical properties of mixed-ligand carboxylate/benzimidazole Zn(II)-coordination polymers
PublikacjaThe reaction between Zn(NO3)2*6H2O or Zn(CH3COO)2*2H2O and isophthalic acid (1,3-H2bdc) in the presence of benzimidazole (Hbzim) in dimethylformamide (DMF)/ethanol (EtOH)/H2O solvent mixture at room temperature yielded two structurally different coordination polymers: [Zn2(1,3-bdc)2(Hbzim)2] (1) and [Zn2(1,3-bdc)(bzim)2] (2). (1) is a 2D-layered framework with a molecule of benzimidazole coordinated to the Zn center, whereas (2)...
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The fast identification of explosives, natcotics and other chemicals carried on board of ships or transported in containers
PublikacjaThe fast identification of explosives, narcotics and other chemicals carried on board of ships or transported in containers to the harbors is an important problem of maritime security. Raman spectroscopy is an advanced technique used in state-of-the art laboratories for fast identification of chemicals. No sample preparation is required, and identification can be carried out through transparent packing, such as plastic or glass,...
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COMPARISON OF HEAT TRANSFER CHARACTERISTICS IN SURFACE COOLING WITH BOILING MICROJETS OF WATER, ETHANOL AND HFE7100
PublikacjaThe basis of microjet technology is to produce laminar jets which when impinging the surface have a very high kinetic energy at the stagnation point. Boundary layer is not formed in those conditions, while the area of film cooling has a very high turbulence resulting from a very high heat transfer coefficient. Applied technology of jet production can result with the size of jets ranging from 20 to 500μm in breadth and 20 to 100μm...
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AFM investigation of electrode fabricated by 3D printing
Dane Badawcze3D printing, also known as additive manufacturing, has enjoyed great interest in recent years due to the versatility of this method of producing various shapes and details. Due to the possibility of precise control of the shape and composition of the printed elements, the discussed technique can be widely used in electrochemistry, including electrochemical...
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The structure of 70(2Bi2O3-V2O5) - 30SrBO7 measured with X-ray diffraction and SEM methods
Dane BadawczeThe structure changes of 70(2Bi2O3-V2O5)-30SrB4O7 glass occurred during increase in temperature was measured by XRD and SEM.
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The topography of as-quenched and heat treated 50(2Bi2O3-V2O5)-50SrB4O7 and 50Bi2VO5.5-50SrB4O7 glasses measured with confocal microscope
Dane BadawczeThe topography of as-quenched and heat treated 50(2Bi2O3-V2O5)-50SrB4O7 and 50Bi2VO5.5-50SrB4O7 glasses measured with confocal microscope.
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The topography of as-quenched and heat treated 50(2Bi2O3-V2O5)-50SrB4O7 and 50Bi2VO5.5-50SrB4O7 glasses measured with AFM
Dane BadawczeThe topography of as-quenched and heat treated 50(2Bi2O3-V2O5)-50SrB4O7 and 50Bi2VO5.5-50SrB4O7 glasses measured with AFM.
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The structure of strontium–borate glasses and glass-ceramics containing nanocrystallites of Bi2VO5.5. measured with X-ray diffraction method
Dane BadawczeThe structure of strontium–borate glasses and glass-ceramics containing Bi2VO5.5 nanocrystallites was measured by XRD.
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Thermal properties of strontium–borate glasses and glass-ceramics containing nanocrystallites of Bi2VO5.5. measured with DSC method
Dane BadawczeThermal properties of strontium–borate glasses and glass-ceramics containing nanocrystallites of Bi2VO5.5. was measured by DSC.
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Fabrication of the cross-linked PVA/TiO2/C nanocomposite membrane for alkaline direct methanol fuel cells
PublikacjaA crosslinked Poly(vinyl alcohol) based composite membrane was developed through a phase inversion process for use in alkaline direct methanol fuel cells (ADMFCs). The titanium dioxide (TiO2) and carbon nanoparticles (NPs) have been incorporated into the PVA polymer matrix to improve the mechanical and thermal properties. The membrane samples were further modified with maleic acid, a carboxylic acid acting as the cross-linker,...
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Effect of the template-assisted electrodeposition parameters on the structure and magnetic properties of Co nanowire arrays
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Power devices in Polish National Silicon Carbide Program
PublikacjaArtykuł zawiera informacje o polskim rządowym programie ''Nowe technologie na bazie węglika krzemu i ich zastosowania w elektronice wielkich częstotliwości, dużych mocy i wysokich temperatur''. Program zawiera trzy główne zadania zawierające następujące cele: wytworzenie podłoży z SiC, wytworzenie przyrządów z SiC oraz ocenę działania wybranych przyrządów w układach aplikacyjnych. Omówiono zastosowane metody wytwarzania podłoży,...
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Comparison of ZnO:Al, ITO and carbon nanotube transparent conductive layers in flexible solar cells applications
PublikacjaW artykule zostały przetestowane różne typy transparentnych elektrod z uwagi na właściwości mechaniczne, optyczne oraz elektryczne. Wszystkie przebadane materiały zostały nałożone w postaci warstw na podłoża elastyczne. Otrzymane wyniki zostały porównane z danymi dla podłoży sztywnych.
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Facile synthesis and characterization of graphene and N-doped graphene by CVD method from liquid precursors for promising electrode materials
PublikacjaIn this study, high-quality and few-layered graphene was synthesized using the chemical vapor deposition (CVD) method from liquid sources. Two different liquid carbon sources, pyridine, and benzene, were used and deposited on nickel foam under heat conditions using a bubbler in a quartz tube. X-ray diffraction (XRD) and Raman analysis confirmed the crystalline properties of graphene and N-doped graphene, demonstrating the high...
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Influence of addition of carbon nanotubes on rheological properties of selected liquid lubricants - a computer simulation study
PublikacjaThis work is motivated by the improvement of anti-friction properties of lubricants by addition of CNTs proved experimentally in literature. In particular, a methodology is developed to compute the shear viscosity of liquid lubricants (Propylene Glycol) based on Molecular Dynamics simulation. Non-Equilibrium molecular dynamics (NEMD) approach is used with a reactive force field ReaxFF implemented in LAMMPS. The simulations are...
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Optimization of Train Energy Cooperation Using Scheduled Service Time Reserve
PublikacjaThe main aim of the paper was to develop an innovative approach to the preliminary estimation possibility of train energy cooperation based on data from timetables, without traction calculations. The article points out the need to strive for sustainable and environmentally friendly transport. It was pointed out that rail transport using electric traction is one of the more ecological branches of transport. It also offers a number...
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DESIGN ANALYSIS OF HYBRID GAS TURBINE - FUEL CELL POWER PLANT IN STATIONARY AND MARINE APPLICATIONS
PublikacjaThe paper concerns design analysis of a hybrid gas turbine power plant with a fuel cell (stack). The aim of this work was to find the most favorable variant of the medium capacity (approximately 50 MW) hybrid system. In the article, computational analysis of two variants of such a system was carried out. The analysis let to calculate capacity, efficiency of both variants and other parameters like flu gas temperature. The paper...
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Electronic States of Tris(bipyridine) Ruthenium(II) Complexes in Neat Solid Films Investigated by Electroabsorption Spectroscopy
PublikacjaWe present the electric field-induced absorption (electroabsorption, EA) spectra of the solid neat films of tris(bipyridine) Ru(II) complexes, which were recently functionalized in our group as photosensitizers in dye-sensitized solar cells, and we compare them with the results obtained for an archetypal [Ru(bpy)3]2+ ion (RBY). We argue that it is difficult to establish a unique set of molecular parameter values by discrete parametrization...
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Structural, physicochemical and anticancer study of Zn complexes with pyridyl-based thiazolyl-hydrazones
PublikacjaThiazolyl-hydrazones (THs) exhibit a wide spectrum of biological activity that can be enhanced by complexation with various metal ions. Zn(II) complexes with α-pyridine-1,3-TH ligands may represent an alternative to the standard platinum-based chemotherapeutics. In addition, they show photoluminescence properties and thus can be regarded as multifunctional materials. In this study, we synthesized and characterized three neutral...
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Structural and Transportation Properties of Strontium Titanate Composites with Ion Conductive Oxides
PublikacjaThis paper has been written based on the author’s doctoral dissertation “Structural and transportation properties of strontium and titanate composites with ion conductive oxides”, prepared under the supervision of Prof. Dr. Hab. Eng. Bogusław Kusz at the Department of Solid State Physics of Gdańsk University of Technology. It reports the idea of the thesis and conclusions from the study. Niobium doped strontium titanate (Sr(Ti,Nb)O3)...
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Engineering TADF, Mechanochromism, and Second Harmonic Up- conversion Properties in Regioisomeric Substitution Space
PublikacjaThis research article explores the distinct TADF efficiency of three donor-acceptor based regio-isomers: DPAOCN (ortho- isomer), DPAMCN (meta-isomer), and DPAPCN (para-isomer). DPAPCN exhibits maximum TADF efficiency in both solution and solid-state with an impressive reverse inter-system crossing (RISC) rate of ~ 106 s-1; the underlying cause being the minimum singlet-triplet splitting energy or ∆EST and maximum SOC (spin-orbit...
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5-Thiocyanato-2′-deoxyuridine as a possible radiosensitizer: electron-induced formation of uracil-C5-thiyl radical and its dimerization
PublikacjaIn this work, we have synthesized 5-thiocyanato-2′-deoxyuridine (SCNdU) along with the C6-deuterated nucleobase 5-thiocyanatouracil (6-D-SCNU) and studied their reactions with radiation-produced electrons. ESR spectra in γ-irradiated nitrogen-saturated frozen homogeneous solutions (7.5 M LiCl in H2O or D2O) of these compounds show that electron-induced S–CN bond cleavage occurs to form a thiyl radical (dU-5-S˙ or 6-D-U-5-S˙) and...
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Modelling and analysis of medium frequency transformers for power converters
PublikacjaThe evolutions in power systems and electric vehicles, related to the economic opportunities and the environmental issues, bring the need of high power galvanically isolated DC-DC converter. The medium frequency transformer (MFT) is one of its key components, enabled by the increasing switching frequency of modern power semiconductors like silicon carbide transistors or diodes. The increased operating frequency offers small...
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ZnFe2O4/ZnO nanoparticles obtained by coprecipitation route, XPS and TEM study
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The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublikacjaIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
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The structure of Bi2VO5.5 ceramic prepared by 3 different ways measured with X-ray diffraction
Dane BadawczeThe structure of Bi2VO5.5 ceramics was measured by XRD.
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Thermal properties of strontium–borate glasses and glass-ceramics containing bismuth and vanadium oxides measured with DSC method
Dane BadawczeThermal properties of strontium–borate glasses and glass-ceramics containing bismuth and vanadium oxides was measured by DSC.
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Selection of material for infiltration of non-stoichiometric Sr0.95Ti0.3Fe0.7O3-δ
Dane BadawczeThe porous electrodes used for the infiltration were prepared from A-site non-stoichiometric Sr0.95Ti0.3Fe0.7O3-δ synthesized by the conventional solid state reaction method. Screen printed electrodes (0.5 cm2) on CGO-20 substrate, were fired at 800 °C for 2 hours in an air atmosphere. Infiltration of the scaffolds was performed by a water-based precursor...
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Thermal properties of ceramic Bi2VO5.5 and strontium–borate glass-ceramics containing crystalites of Bi2VO5.5. measured with DSC
Dane BadawczeThermal properties of ceramic Bi2VO5.5 and strontium–borate glass-ceramics containing Bi2VO5.5 crystallites was measured by DSC.
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Lanthanide ions (Eu3+, Er3+, Pr3+) as luminescence and charge carrier centers in Sr2TiO4
PublikacjaA series of strontium orthotitanate (Sr2TiO4) samples doped with 2% of a mole of europium, praseodymium, and erbium were obtained using the solid-state synthesis method. The X-ray diffraction (XRD) technique confirms the phase purity of all samples and the lack of the influence of dopants at a given concentration on the structure of materials. The optical properties indicate, in the case of Sr2TiO4:Eu3+, two independent emission...
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Characterization methods of nickel nano-particles obtained by the ex-solution process on the surface of Pr, Ni-doped SrTiO3 perovskite ceramics
PublikacjaIn this paper, a novel electrode material based on Pr, Ni co-doped strontium titanate ( Sr0.7Pr0.3)xTi1−yNiyO3 with constant amount of 30% praseodymium dopant, different amount of nickel (y = 0.06 and y = 0.10) and additional nonstoichiometry in Sr-site (x = 1; x = 0.9 and x = 0.8) was investigated as fuel electrode for SOEC devices. A porous ceramics were prepared by solid-state reaction method. X-ray diffraction measurements...