Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.
Coupling reaction of 2-amino benzoic acid with the 8-hydroxy quinoline gave the azo ligand (H2L): 5-(2-benzoic acid azo )-8-hydroxy quinoline.Treatment of this ligand with some metal ions (CoII, NiII and CuII ) in ethanolic medium with a (1:2) (M:L) ratio yielded a series of neutral complexes with general Formula[M(HL)2],where: M=Co(II), Ni(II) and Cu(II), HL=anion azo ligand (-1).The prepared complexes were characterized using flame atomic absorption,FT-IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements.
The formation of Co(II), Ni(II), Cu(II), Zn(II), and Cd(II)-complexes (C1-C5) respectively was studied with new Schiff base ligand [benzyl(2-hydroxy-1-naphthalidene) hydrazine carbodithioate derived from reaction of 2-hydroxy-1-naphthaldehyde and benzyl hydrazine carbodithioate. The suggested structures of the ligand and its complexes have been determined by using C.H.N.S analyzer, thermal analysis, FT-IR, U.V-Visible, 1HNMR, 13CNMR , conductivity measurement , magnetic susceptibility and atomic absorption. According to these studies, the ligand coordinates as a tridentate with metal ions through nitrogen atom of azomethane , oxygen atom of hydroxyl, and sulfur atom of thione
... Show MoreThe formation of Co(II), Ni(II), Cu(II), Zn(II), and Cd(II)-complexes (C1-C5) respectively was studied with new Schiff base ligand [benzyl(2-hydroxy-1-naphthalidene) hydrazine carbodithioate derived from reaction of 2-hydroxy-1-naphthaldehyde and benzyl hydrazine carbodithioate. The suggested structures of the ligand and its complexes have been determined by using C.H.N.S analyzer, thermal analysis, FT-IR, U.V-Visible, 1HNMR, 13CNMR , conductivity measurement , magnetic susceptibility and atomic absorption. According to these studies, the ligand coordinates as a tridentate with metal ions through nitrogen atom of azomethane , oxygen atom of hydroxyl, and sulfur atom of thione
... Show MoreSynthesis of new heterocyclic compounds containing four five-membered rings together was the main goal of this work. The new derivatives of [tetrakis (1,2,4-triazole /1,3,4-thiadiazole /1,3,4-oxadiazole][bis-(benzene-1,3,5-triyl)] dioxymethylene A7-A18 were synthesized by the reaction of [bis-(dimethyl 5-yl-isophthalate)] dioxymethylene compound A1 which was previously prepared from the reaction of 1,2-dibromomethan and dimethyl 5-hydroxyisophthalate, then treated with hydrazine hydrate to yield the corresponding acid hydrazide A2. In the next step, compound A2 was refluxed with 4-substituted isothiocyanate to give substituted thiosemicarbazides A3-A6. The treatment of the latter compounds in basic medium of 2M o
... Show MoreA new chelate complexes of Co(II),Ni(II),Zn(II) and Cd(II) were prepared by reacting these ions with the ligand 2-[4- Carboxy methyl phenyl azo]-4,5-diphenyl imidazole (4CMeI) The preparation were conducted after fixing the optimum conditions such as (pH) and concentration .UV- visible spectra of these complex solutions were studied for a range of (pH) and concentration which obey lampert-Beers Law.The structures of complexes were deduced according to mole ratio method which were obtained from the spectroscopic studies of the complex solutions .The ratios of metal: ligand obtained were (1:2) for all complexes..(UV-Vis) absorption spectra and The infrared spectra of the chelating complexes were studied ,this may indicate that coordination be
... Show MoreThe solar radiation plays an important role on the energy balance of the earthatmosphere, which is the main source of energy. Also the solar radiation is a main factor of all applications which use a solar energy as renewable energy source. The purpose of this research is to study the monthly average changes for solar radiation for the period from 1985 to 1989 by using satellite Antenna Alignment from (NASA). The result shows that the monthly average radiation changes from one year to another because of the changing of it component of atmosphere, (gases, clouds and Aerosols) and as an enhancement for this conclusion, we compared the results with the monthly average radiation at clear atmosphere where the change was slig
... Show MoreThe study was performed to isolate and identify the Myxococcus fulvus from the one hundred samples of soils of farms. Special growth conditions had been used to support the growth of M.fulvus local isolates and suppressed the growth of other microorganisms like (Drying , High Temperature , High concentration of antibiotics and specific growth media ) M.fulvus isolates had been subjected to the morphological, cultural , biochemical examination for identification , as well as , study the inhibitory activites of cells and filtrates of localized isolates against some pathogenic fungi include (Trichophyton mentagrophytes , Microsporum gypseum , Aspergillus niger and Fusarium oxyporum ) by using three methods :- Cup assay , well diffusio
... Show MoreThe light-based life in the universe, including the human derived concepts and meanings of the fear of darkness and evil, comfort and goodness of light, became constitute bilateral haunted man to this day in various concepts of life.Therefore reflect the light form artistic aesthetic in visual arts such arts Fine Photography and the other until the emergence of art cinema, as the use of lighting in cinema has produced high-energy in the composition of its values expressive and symbolic, where it became dark and light are the space visually moving the vehicles media kit for many within the work structure artwork. The research is divided into five chapters, the first chapter (the methodological framework) that included an introduction the
... Show MoreIn this paper we use the Markov Switching model to investigate the link between the level of Iraqi inflation and its uncertainty; forth period 1980-2010 we measure inflation uncertainty as the variance of unanticipated inflation. The results ensure there are a negative effect of inflation level on inflation uncertainty and all so there are a positive effect of inflation uncertainty on inflation level.  
... Show MoreIntroduction: Due to the high prevalence of diseases associated with obesity. There are several factors, including the genetic factors, it is known that the genes Fat mass and obesity-associated FTO rs9939609, the lipoprotein lipase (LPL) Ser447Ter, and the chymase 1 (CMA1) -1903A > G are associated with lipoprotein metabolism. The aim of the present investigation was to study the association of the FTO, LPL, and CMA1 genes with obesity in the children and adolescents population of the Rostov region, Russia. Methods: In a case-control study involving 500 children and adolescents aged from 3 to 17 years, the association between the genetic polymorphisms of the FTO rs9939609, LPL Ser447Ter (rs328) and CMA1 -1903A > G (rs1800875) with the obes
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