This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.
Reducing of ethyl 4-((2-hydroxy-3-methoxybenzylidene)amino)benzoate (1) afford ethyl 4-((2-hydroxy-3-methoxybenzyl) amino)benzoate (2). Reaction of this compound with Vilsmeier reagent affords novel 2-chloro-[1,3] benzoxazine ring (3). The corresponding acid hydrazide of compound 3 was synthesized from reaction of compound (3) with hydrazine hydrate. Newly series of hydrazones(5a–i) were synthesized from reaction of acid hydrazide with various aryl aldehydes. Antibacterial activity of the hydrazones wassecerned utilizing gram-negative and gram-positive bacteria. Compound (5b) and (5c) exhibited significant antibacterial ability against both gram-negative and gram-positive bacteria, while the compounds(5a) showed mild antibacterial activit
... Show MoreNew complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan
... Show MoreIn this research tri metal oxides were fabricated by simple chemical spray pyrolysis technique from (Sn(NO3)2.20 H2O, Zn(NO3)2.6 H2O, Cd(NO3)2.4 H2O) salts at concentration 0.1M with mixing weight ratio 50:50 were fabricated on silicon substrate n-type (111). (with & without the presence of grooves by the following diemensions (20μm width, 7.5μm depth) with thickness was about ( 0.1 ±0.05 µm) using water soluble as precursors at a substrate temperature 550 ºC±5, with spray distance (15 cm) and their gas sensing properties toward H2S gas at different concentrations (10,50,100,500 ppmv) in air were investigated at room te
... Show MoreThe syntheses, characterization and experimental solid state X-ray structures of five low-spin paramagnetic 2-pyridyl-(1,2,3)-triazole-copper compounds, [Cu(Ln)2Cl2], are presented in this study, for the following five Ln ligands: L1 = 2-(1-(p-tolyl)-1H-(1,2,3-triazol-4-yl)pyridine), L2 = 2-(1-(4- chlorophenyl)-1H-(1,2,3-triazol-4-yl)pyridine), L3 = 4-(4-(pyridin-2-yl)-1H-(1,2,3-triazol-4-yl)benzonitril), L4 = 2-(1-phenyl-1H-(1,2,3-triazol-4-yl)pyridine) and L5 = 2-(1-(4-(trifluoromethyl)phenyl)-1H-(1,2,3- triazol-4-yl)pyridine). These five [Cu(Ln)2Cl2] complexes each contain two bidentate 2-pyridyl-(1,2,3)- triazole (Ln) and two chloride ions as ligands, with the Cu–N(pyridine) bonds, Cu–N(triazole) and Cu–Cl bonds trans to each othe
... Show MoreThe present study identifies the linguistic means used to realize hyperbole in poetry as a rhetorical device that makes readers experience the beauty of poetic language. To achieve the aim of the study, a model of analysis in accordance with Spitzbardt (1963), Norrick (1982), and McCarthy & Carter (2004) is used. The analysis of data under investigation reveals that hyperbole is a crucial aid used by poets to portrait the real world as imaginative. In conclusion, poets prefer using lexico-grammatical repertoires than lexico-grammatical configurations. Keywords
3-(4-hydroxyphenyl)-2-(3-(4-nitrobenzoyl) thioureido) propanoic acid (HNP) a new ligand was synthesized by reaction of Tyrosine with (4-Nitrobenzoyl isothiocyanate) by using acetone as a solvent. The prepared ligand (HNP) has been characterized by elemental analysis (CHNS), infrared (FT-IR), electronic spectral (Ultraviolet visible) and(1H,13C-Nuclear Magnetic Resonance) spectra. Some Divalent metal ion complexes of (HNP) were prepared and spectroscopic studies by Fourier transform infrared (FTIR), electronic spectral(UV-Vis), molar conductance, magnetic susceptibility and atomic absorption. The results measured showed the formula of six prepared complexes were [M (HNP)2] (M+2 = Manganese, Cobalt, Nickel, Znic, Cadmium and Mercury),from the
... Show MoreIn this work, a numerical study is performed to predict the solution of two – dimensional, steady and laminar mixed convection flow over a square cylinder placed symmetrically in a vertical parallel plate. A finite difference method is employed to solve the governing differential equations, continuity, momentum, and energy equation balances. The solution is obtained for stream function, vorticity and temperature as dependent variables by iterative technique known as successive over relaxation. The flow and temperature patterns are obtained for Reynolds number and Grashof number at (Re= -50,50,100,-100) (positive or negative value refers to aidding or opposing buoyancy , +1 assisting flow, -1 opposing flow) and (102 to 105) , respective
... Show MoreA novel Schiff base ligand [N1-benzylidenebenezene-1,2-diamine(L) = C20H16N2] was prepared through intensification of benzaldehyde (C6H5CHO) and O- amino aniline O-C6H4(NH2)2 in ethanol with 8-Hydroxyquinoline (8HQ) . Formed compounds were acquired of 1:1:2 molar proportion reactions for metal ions and ligands (L) and 2(8HQ) during reaction for MCl2 .nH2O salt products complexes conformable into the forms [M(L)(8HQ)2] ,where M = Mn(II),Co(II) and Ni(II). Whole the compounds were identified during the basis of their; FT-IR and U.V spectrum, melting point, molar conduct, identify of the percentage from the metal at the complexes via flame (AAS), C, H and N content of the Schiff base (L) and metal complexes were analysis and magnetic susceptib
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