Density functional theory (DFT) slab calculations, mainly using the generalised gradient approximation, have been used to investigate the minimum energy structures of molecular SO2 and SO3 on Cu(1 1 1) and Ni(1 1 1) surfaces. On Ni(1 1 1) the optimal local adsorption structures are in close agreement with experimental results for both molecular species obtained using the X-ray standing wavefield technique, although for adsorbed SO2 the energetic difference between two alternative lateral positions of the lying-down molecule on the surface is marginally significant. On Cu(1 1 1) the results for adsorbed SO2, in particular, were sensitive to the DFT functional used in the calculations, but in all cases failed to reproduce the experimentally-established preference for adsorption with the molecular plane perpendicular to the surface. This result is discussed in the context of previously published DFT results for these species adsorbed on Cu(1 0 0). The optimal geometry found for SO3 on Cu(1 1 1) is similar to that on Ni(1 1 1), providing agreement with experiment regarding the molecular orientation but not the adsorption site. 相似文献
We have prepared spherical non-agglomerated silver nanoparticles by an evaporation–condensation–dilution/cooling technique. Silver was evaporated from a crucible in a tubular flow reactor. A porous tube diluter was used to quench the carrier gas at the outlet of the reactor to enhance the formation of small particles and to suppress agglomeration and other particle growth mechanisms. The number size distribution of the prepared particles was measured with a differential mobility analyser–condensation nucleus counter combination and the size and the shape of the particles were analysed with transmission electron microscope. The system was modelled using a sectional aerosol dynamics computer code to estimate the importance of different aerosol processes. In all conditions the particles obtained were non-agglomerated and spherical. The mean particle diameter varied from 4 to 10-nm depending on boundary conditions. From the modelling studies it can be concluded that the nucleation rate is the most important parameter controlling the final particle size. 相似文献
TiO2 thin films were prepared under various conditions by using a reactive RF sputtering technique. The structural, optical and electrical characteristics of the films have been investigated. All as-deposited films were amorphous. After annealing at T > 673 K, the crystallinity of the observed tetragonal anatase phase appeared improved. The optical band gap, determined by using Tauc plot, has been found to amount to 3.38 ± 0.03 and 3.21 ± 0.03 eV for the direct and indirect transition, respectively. Also the complex optical constants for the wavelength range 300-2500 nm are reported. Using the two-point probe technique, the dark resistivity has been measured as a function of the film thickness, d. The resistivity, ρ, of the samples has been found to decrease markedly with increasing thickness, but only for d < 100 nm. The behaviour of ρd versus d was found to fit properly with the Fuchs and Sondheimer relation with parameters ρo = 4.95 × 106 Ω cm and mean free path, l = 310 ± 2 nm. The log ρ versus 1/T curves show three distinct regions with values for the activation energy of 0.03 ± 0.01, 0.17 ± 0.01 and 0.50 ± 0.02 eV, respectively. 相似文献
In this letter, atomically resolved scanning tunneling microscopic (STM) images obtained from monolayer SiO2/Mo(1 1 2) are presented. The results are consistent with a previously proposed structural model of isolated [SiO4] units based on vibrational features observed by high-resolution electron energy loss spectroscopy (HREELS) and infrared reflection-absorption spectroscopy (IRAS), and oxygen species identified by ultra-violet photoemission spectroscopy (UPS). These results are inconsistent with a structural model that assumes a two-dimensional (2-D) [Si-O-Si] network. These data illustrate that a metal substrate, although coated with an oxide thin layer, can be directly imaged at the atomic-scale with STM. 相似文献
The solubility of carbon dioxide in aqueous solutions of sodium chloride was measured in the temperature range from 40 to 160°C, up to 6 mol-kg salt solutions and total pressures up to 10 MPa. Pitzer's(1) equations as well as the Chen and Evans(2) model were used to correlate the new data. Results are reported and compared to literature data and correlations. 相似文献
The interaction of ditoluenetitanium with CO{in2} has been studied. Based on hydrolysis, thermolysis, and IR spectral data, the conclusion is drawn that a low-valent titanium oxalate is formed.This study was financially supported by the Russian Foundation for Basic Research (Project No. 93-03-5538).Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2241–2242, December, 1994. 相似文献
X-ray photoelectron spectroscopy (XPS) was adopted for the analytical characterization of composite titanium dioxide–poly(vinylidenefluoride) (TiO2–PVDF) films developed for applications in the photocatalytic degradation of pollutants.
The composites were deposited on glass substrates by casting or spin coating from TiO2–PVDF suspensions in dimethylformamide (DMF). XPS data on the TiO2–PVDF surface composition were used to optimize preparation conditions (composition of the TiO2/PVDF suspension, deposition technique) in terms of titanium dioxide surface amount and film stability.
The use of spin-coating deposition and the increase of TiO2 amount in the DMF suspensions were found to improve the titanium surface content, although high TiO2/PVDF ratios led to film instability. PVDF–TiO2 films were also used in preliminary photocatalytic degradation tests on isoproturon, a phenylurea herbicide, under solar UV irradiation; the results were compared to direct photolysis to evaluate the catalytic efficiency of immobilized TiO2 and the role played by the PVDF film during the degradation process. 相似文献