Search results for "CONI"
showing 10 items of 984 documents
Influence of a Cu–zirconia interface structure on CO2 adsorption and activation
2021
CO2 adsorption and activation on a catalyst are key elementary steps for CO2 conversion to various valuable products. In the present computational study, we screened different Cu–ZrO2 interface structures and analyzed the influence of the interface structure on CO2 binding strength using density functional theory calculations. Our results demonstrate that a Cu nanorod favors one position on both tetragonal and monoclinic ZrO2 surfaces, where the bottom Cu atoms are placed close to the lattice oxygens. In agreement with previous calculations, we find that CO2 prefers a bent bidentate configuration at the Cu–ZrO2 interface and the molecule is clearly activated being negatively charged. Strain…
The behaviour of zirconium and hafnium during water-rock interaction
2018
Abstract Zr and Hf are two elements with same ionic charge and similar ionic size at a given coordination number. Despite the Zr/Hf ratio is quite constant in meteorites and lithospheric rocks, in natural waters can be either higher or lower compared to values of interacting minerals and rocks. Here, we reanalyze very recent published and present new data on continental and brine waters indicating that the Zr and Hf behavior is dependent on the properties of the authigenic phases formed during the water-rock interaction process. Our results show that water pH in the range between 1 and 9 and water ionic strength in the range between 0.001 and 4 mol kg−1 are responsible for the change of the…
Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters: Insights into Site Assembly and Reactivity
2019
Metal–support interfaces form an active site for many important catalytic reactions. The modeling of these interfacial sites calls for approximations to set up a structure model, which in turn may ...
Excited-state non-radiative decay in stilbenoid compounds: An: Ab initio quantum-chemistry study on size and substituent effects
2019
In the framework of optoelectronic luminescent materials, non-radiative decay mechanisms are relevant to interpret efficiency losses. These radiationless processes are herein studied theoretically for a series of stilbenoid derivatives, including distyrylbenzene (DSB) and cyano-substituted distyrylbenzene (DCS) molecules in vacuo. Given the difficulties of excited-state reaction path determinations, a simplified computational strategy is defined based on the exploration of the potential energy surfaces (PES) along the elongation, twisting, and pyramidalization of the vinyl bonds. For such exploration, density functional theory (DFT), time-dependent (TD)DFT, and complete-active-space self-co…
Damping of rotor conical whirl by asymmetric dry friction suspension
2009
Abstract A new technique for the rotor whirl damping in rotating machinery, based on the elastic suspension of the journal boxes and the use of dry friction surfaces normal to the shaft axis between their supports and the frame, is here analysed theoretically for several cases of rotor systems characterized by mass and constraint asymmetry, where gyroscopic effects are to be expected and conical whirl motions may grow up. The critical flexural speeds can be easily cut off by an adhesive state of the supports and the whirl amplitude can be minimized as well throughout the remaining sliding range. Confining the operative angular speed of the rotor in the range of adhesive contact between the …
Osseointegration of one-piece zirconia implants compared with a titanium implant of identical design: a histomorphometric study in the dog
2010
Objective: The aim of this study was to evaluate osseointegration of one-piece zirconia vs. titanium implants depending on their insertion depth by histomorphometry. Material and methods: Four one-piece implants of identical geometry were inserted on each side of six mongrel dogs: (1) an uncoated zirconia implant, (2) a zirconia implant coated with a calcium-liberating titanium oxide coating, (3) a titanium implant and (4) an experimental implant made of a synthetic material (polyetheretherketone). In a split-mouth manner they were inserted in submerged and non-submerged gingival healing modes. After 4 months, dissected blocks were stained with toluidine blue in order to histologically asse…
Cesium-Induced Ionic Conduction through a Single Nanofluidic Pore Modified with Calixcrown Moieties
2017
[EN] We demonstrate experimentally and theoretically a nanofluidic device for the selective recognition of the cesium ion by exploiting host¿guest interactions inside confined geometry. For this purpose, a host molecule, i.e., the amine-terminated p-tert-butylcalix[4]arene-crown (tBuC[4]C¿NH2), is successfully synthesized and functionalized on the surface of a single conical nanopore fabricated in a poly(ethylene terephthalate) (PET) membrane through carbodiimide coupling chemistry. On exposure to the cesium cation, the t-BuC[4]C¿Cs+ complex is formed through host¿guest interaction, leading to the generation of positive fixed charges on the pore surface. The asymmetrical distribution of the…
Zirconia Based Nanomaterials for Oxygen Sensors – Generation, Characterisation and Optical Properties
2007
Microwave driven hydrothermal synthesis and hydrothermal synthesis were used to obtain ZrO2 nanopowders. Their production with varying phase composition, the characterisation and selected optical properties concerning their potential use as luminescence oxygen sensors are reported. It was found that the powders obtained by the microwave driven hydrothermal method and annealed at 750 0C in air show experiment repeatability within an accuracy of 6 %.
Synthesis of yttrium aluminum garnet nanoparticles in confined environment III: Cerium doping effect
2018
Abstract Cerium yttrium aluminum garnet (Ce:YAG, CexY3-xAl5O12) nanoparticles doped with different cerium amount were obtained by calcining the precursors synthesized via co-precipitation in w/o microemulsion for 1 h at 900 °C. The structural and morphological properties were investigated by using X-ray Diffraction (XRD), Infrared Spectroscopy (IR) and Transmission Electron Microscopy (TEM) coupled with Energy Dispersive X-ray Spectroscopy (EDS) in order to investigate the effect of doping level on formation and microstructure of obtained nanoparticles. It was found that the composition of the final products strongly depends on the concentration of cerium. The formation of single YAG phase …
THz nanocrystal acoustic vibrations from ZrO2 3D supercrystals
2013
International audience; We report sharp low-frequency Raman spectral features of supercrystals synthesized via the "benzyl alcohol route" and consisting of either yttrium-stabilized or pure zirconia (ZrO2) nanocrystals. In situ formed benzoate species control the nanocrystal growth and act as organic glue leading to the assembly of the nanocrystals in highly ordered 3D supercrystals. We attribute some Raman peaks to THz acoustic vibrations of individual nanocrystals which are only weakly coupled due to the strong acoustic mismatch between the capping ligands and the nanocrystals. Peak positions are consistent with nanocrystal sizes estimated from transmission electron microscopy and X-ray p…