Hydroxyl ion conduction in ytterbium-doped strontium cerate at T<580 K in H2O/air atmosphere

Open circuit voltage (OCV) measurements in H₂O/air concentration cells at T<580 K using Yb-doped SrCeO₃ electrolyte indicate that under these conditions, protons are transported through the electrolyte as -ve ions, possibly as hydroxyl (OH⁻) ions. The H⁺ ionic transport, which is generally reported, becomes the dominant mode for H₂O/air concentration cells at temperatures greater than 750 K or when H₂O/air electrodes are replaced by H₂/Ar, and the anomalous OCV sign disappears. The combination of low temperature and the presence of hydrogen and oxygen as provided by the H₂O/air system appears to be necessary for the postulated hydroxyl ion electrode reactions to take place. In addition to OCV measurements, results from impedance spectroscopy are used to provide evidence in support of the suggested hydroxyl ion mode of protonic transport under the specified conditions. These findings are directly relevant in the development of novel humidity sensors in the temperature range 450–580K and is reported in a separate paper in this conference. Paper presented at the 3rd Euroconference on Solid State Ionics, Teulada, Sardinia, Italy, Sept. 15–22, 1996     

Molecular QTAIM Topology Is Sensitive to Relativistic Corrections

The topology of the molecular electron density of benzene dithiol gold cluster complex Au₄−S−C₆H₄−S′−Au′₄ changed when relativistic corrections were made and the structure was close to a minimum of the Born–Oppenheimer energy surface. Specifically, new bond paths between hydrogen atoms on the benzene ring and gold atoms appeared, indicating that there is a favorable interaction between these atoms at the relativistic level. This is consistent with the observation that gold becomes a better electron acceptor when relativistic corrections are applied. In addition to relativistic effects, here, we establish the sensitivity of molecular topology to basis sets and convergence thresholds for geometry optimization.     

Synthesis of highly pure nanocrystalline and mesoporous CaTiO3 by a particulate sol–gel route at the low temperature

The low temperature perovskite-type calcium titanate (CaTiO₃) thin films and powders with nanocrystalline and mesoporous structure were prepared by a straightforward particulate sol–gel route. The prepared sol had a narrow particle size distribution about 17 nm. X-ray diffraction and Fourier transform infrared spectroscopy revealed that, the synthesized powders had highly pure and crystallized CaTiO₃ structure with preferable orientation growth along (1 2 1) direction at 400–800 °C. The activation energy of crystal growth was calculated 5.73 kJ/mol. Furthermore, transmission electron microscope images showed that the average crystallite size of the powders annealed at 400 °C was around 3.5 nm. Field emission scanning electron microscope analysis and atomic force microscope images revealed that, the deposited thin films had uniform, mesoporous and nanocrystalline structure with the average grain size in the range 33–39 nm depending on annealing temperature. Based on Brunauer–Emmett–Teller (BET) analysis, the synthesized powders showed mesoporous structure with BET surface area in the range 51–21 m²/g at 400–800 °C. One of the smallest crystallite size and one of the highest surface areas reported in the literature is obtained which can be used in many applications, such as photocatalysts.     

On the Motion of a Dynamic System with Minimal Dissipation

The motion of a holonomic scleronomic non-conservative mechanicalsystem with minimal dissipation is considered. As applicationsof the theory several problems are studied in detail.     

Template-based growth of titanium dioxide nanorods by a particulate sol-electrophoretic deposition process

TiO 2 nanorods have been successfully grown into a track-etched polycarbonate (PC) membrane by a particulate sol-electrophoretic deposition from an aqueous medium.The prepared sols had a narrow particle size distribution around 17 nm and excellent stability against aging,with zeta potentials in the range of 47-50 mV at pH 2.It was found that TiO 2 nanorods were grown from dilute aqueous sol with a low,0.1-M concentration.Fourier transform infrared spectroscopy (FT-IR) analysis confirmed that a full conversi...     

Determination of different oxygen transport mechanisms and measurement of the oxygen ion conductivity of Y1Ba2Cu3O7−x

By undertaking AC electrochemical impedance experiments on yttria stabilised zirconia electrolytes with polished Y₁Ba₂Cu₃O_7−x electrodes, the activation energy for oxygen ion transport within the bulk of Y₁Ba₂Cu₃O_7−x, in air, over the temperature range 823 K–1043 K, was determined to be 1.50 ± 0.05 eV. At 1000 K the oxygen ionic conductivity was calculated to be around one order of magnitude lower than that in yttria stabilised zirconia. Typical calculated values were σ=5×10⁻⁵ (ω cm)⁻¹ and 6×10⁻³ (ω cm)⁻¹ at the respective temperatures 823 K and 1043 K. By employing a similar cell but with Y₁Ba₂Cu₃O_7−x paste electrodes, oxygen transfer between the Y₁Ba₂Cu₃O_7−x and the electrolyte was found to occur via a surface diffusional processes. Over the temperature range 873 K–1098 K, in air, the activation energy for in-diffusion at the surface was found to be 1.4±0.1 eV and that for out-diffusion at the surface to be 1.76±0.05 eV.     

Effect of Ni and Co impurities on the electronic structure and magnetic properties of BCC iron

A theory of disordered binary alloys A_xB_1−x (A=Ni, Co; B=Fe; x0.06) is used to determine the changes in the electronic structure and magnetic properties of body centered cubic (BCC) iron induced by doping with nickel and cobalt impurities. This approximation is an extension of the cluster-Bethe lattice method, in which we incorporate electronic correlations, itinerant and localized nature of electrons 3d, and both long-range and short-range chemical correlations. The magnetism is described by means of a Hubbard Hamiltonian that in conjunction with Green's functions techniques is used to calculate local densities of electronic states. For it we take an atom in the real lattice and it is joined to a Bethe's lattice with like coordination number. The magnetic moments on sites occupied for A and B atoms are obtained self-consistently. Nickel and cobalt impurities in BCC iron can provide crucial information on the modification of the electronic band structure and magnetic moments from pure Fe. The results obtained are compared with those of both pure Fe and binary alloys of Co–Fe and Ni–Fe, which have been obtained by other authors using methods such as: first-principles electronic structure calculations using the layer Korringa–Kohn–Rostoker (KKR), the full-potential linearized augmented plane wave method, the KKR coherent potential approximation combined with the local-density functional method and by the tight-binding linear-muffin-tin orbitals method, obtained good agree. These results and other that recently we have published indicate to us that our methodology can be a new alternative for calculations of the electronic structure and magnetic properties of impurities and alloys of ferromagnetic transition metals.