This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cleaving bulk terbium dioxide affords six distinct terminations. Bader's charge distribution analysis for the bulk and the surfaces portrays an ionic character for Tb-O bonds. In an analogy to the well-established finding pertinent to stoichiometric CeO2 surfaces, the (111):Tb surface appears to be the thermodynamically most stable configuration in the nearness of the lean-limit of the oxygen chemical potential. For the corresponding non-stoichiometric structures, we find that, the (111):O + 1VO surface is the most stable configuration across all values of accessible oxygen chemical potentials. The presence of an oxygen vacant site in this surface is expected to enable potent catalytic-assisted reactions, most notably production of hydrogen from water
A series of new 2-quinolone derivatives linked to benzene sulphonyl moieties were performed by many steps: the first step involved preparation of different coumarins (A1,A2) by condensation of different substituted phenols with ethyl acetoacetate. The compound A1 was treated with nitric acid to afford two isomers of nitrocoumarin derivatives (A3) and (A4). The prepared compounds (A2, A3) were treated with hydrazine hydrate to synthesize different 2-quinolone compounds (A5,A6) while the coumarin treated with different amines gave compounds (A7,A8). Then the synthesized 2-quinolone compounds (A5-A8) treated with benzene sulphonyl chloride to afford new sulfonamide derivatives (A9-A12). The synthesized compounds were characterized by FT-IR, 1H
... Show MoreThe reactions of ozone with 2,3-Dimethyl-2-Butene (CH3)2C=C(CH3)2 and 1,3-Butadiene CH2=CHCH=CH2 have been investigated under atmospheric conditions at 298±3K in air using both relative and absolute rate techniques, and the measured rate coefficients are found to be in good agreement in both techniques used. The obtained results show the addition of ozone to the double bond in these compounds and how it acts as function of the methyl group substituent situated on the double bond. The yields of all the main products have been determined using FTIR and GC-FID and the product studies of these reactions establish a very good idea for the decomposition pathways for the primary formed compounds (ozonides) and give a good information for the effe
... Show MoreChalcopyrite thin films ternary Silver Indium Diselenide AgInSe2 (AIS) pure and Aluminum Al doped with ratio 0.03 was prepared using thermal evaporation with a vacuum of 7*10-6 torr on glass with (400) nm thickness for study the structural and optical properties. X-ray diffraction was used to show the inflance of Al ratio dopant on structural properties. X-ray diffraction show that thin films AIS pure, Al doped at RT and annealing at 573 K are polycrystalline with tetragonal structure with preferential orientation (112). raise the crystallinity degree. AFM used to study the effect of Al on surfaces roughness and Grain Size Optical properties such as the optical band gap, absorption coefficient, Extinction coefficient, refractive ind
... Show MoreThe complexes of Pd+2 ion with 2-(5-bromo-2-pyridylazo)-5-dieıhyl aminophenol (BPADAP) were studied kinetically and spectrophotometrically in aqueous ethanolic solutions. The reagent forms 1:1, 2:1 square planer and 1:1 bridged shape binuclear complexes with Pd+2 ion. All these complexes (violet colour) absorb light in the same region at 540, 575 and 618nm. The band at 618 nm seems to be specific for complexes of Pd+2ion with BPADAP. The rate constants of the growth in 93% H2O + 7% ethanol of 1:1 and 2:1 complexes at 575 and 618 nm were followed the first order kinetics and are quite of the same values , 0.495 and 0.463 min- 1 respectively. The rate constants of the decay of 2:1 complex
... Show MoreA new carbonyl complexes of triazole and oxadiazole were synthesized. These complexes were identified and their structural geometric were suggested by using FT-IR and UV-Vis spectra, conductivity measurements and other chemical and physical properties. The spectra data (FT-IR, UV, Vis.) with the substantial aid of group theoretical calculations gave so many evidences for the proposed geometries and the type of bonding of these compounds
A new carbonyl complexes of triazole and oxadiazole were synthesized. These complexes were identified and their structural geometric were suggested by using FT-IR and UV-Vis spectra, conductivity measurements and other chemical and physical properties. The spectra data (FT-IR, UV, Vis.) with the substantial aid of group theoretical calculations gave so many evidences for the proposed geometries and the type of bonding of these compounds
Sol-gel derived CuCo-oxide coatings as solar selective surfaces, synthesized onto aluminium substrates at various annealing temperatures, are analysed by correlating their structural, chemical bonding states, and surface morphological topographies. As the annealing progressed, all the coatings displayed a Cu0.56Co2.44O4 (ICSD 78-2175) phase with preferential orientation along (400) reflection plane. Rietveld refinement of X-ray diffraction (XRD) data indicate that residual stress and microstrains developed around the coating surfaces are reduced resulting in mechanically stable thin films. Enhancement of the crystallite size and preferred orientation of the surface were confirmed via XRD, field emission scanning electron microscopy (FESEM),
... Show MoreThe study aims to display the scientific benefit offered by modern electronic programs for various scientific research methods, while determining the positive scientific role played by these programs in modernizing the methodologies and logic of scientific thinking, especially with the rapid development of the sciences and their curricula.
These programs link accurately with scientific results. The importance of the study is to provide practical mechanisms to highlight the scientific projection of the electronic programs in various steps of scientific research.
A case study was used for Tropes version 8.4, which analyzes written, audio and visual semantic texts and presents a set of statistical results that facilitate the difficult