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.
The most influential theory of ‘Politeness’ was formulated in 1978 and revised in 1987 by Brown and Levinson. ‘Politeness’, which represents the interlocutors’ desire to be pleasant to each other through a positive manner of addressing, was claimed to be a universal phenomenon. The gist of the theory is the intention to mitigate ‘Face’ threats carried by certain ‘Face’ threatening acts towards others.
‘Politeness Theory’ is based on the concept that interlocutors have ‘Face’ (i.e., self and public – image) which they consciously project, try to protect and to preserve. The theory holds that various politeness strategies are used to prot
... Show MoreThe research aimed to identify the effects of the modern of technology on translating the media term from English language to Arabic. and try to identify the use of the impact of foreign media terminologies on the Arabic media term, and to know the effect of the translation process on Arabic media terminologies.
This research is considered an analytical study by using survey study for 111 items and the results for the study as following:
1.High percentage of the (use of foreign terms work to low the level of production) was (68.13%) and average 3.55
2.The percentage of (The multiplicity of translation of the foreign term into Arabic effects on the opinions and cognitive ideas of the Arab researcher and affects the
... Show MoreThe aim of the work is synthesis and characterization of bidentate ligand [dipotassium sodium7-((E)-2-(2-((Z)-1-carboxylatoethylideneamino)thiazol-4-yl)-2 (carboxylatemethoxyimino) acet amido)-8-oxo-3-vinyl-5- thia-1-azabicyclo[4.2.0] oct-2- ene-2- carboxylate] [Nak2L], from the reaction of cefixime with sodium pyruvet to produce the ligand [Nak2L], the reaction was carried out in methanol as a solvent under reflux. The prepared ligand [Nak2L] which was characterized by FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR spectra, Mass spectra, (C.H.N) and melting point. The mixed ligand complexes were prepared from ligand [Nak2L] was used as a primary ligand while 8-hydroxy quinoline [Q] was used as a secondary ligand with metal ion M(Π).Where
... Show MoreThe aim of the work is synthesis and characterization of bidentate ligand [dipotassium sodium7-((E)-2-(2-((Z)-1-carboxylatoethylideneamino)thiazol-4-yl)-2 (carboxylatemethoxyimino) acet amido)-8-oxo-3-vinyl-5- thia-1-azabicyclo[4.2.0] oct-2- ene-2- carboxylate] [Nak2L], from the reaction of cefixime with sodium pyruvet to produce the ligand [Nak2L], the reaction was carried out in methanol as a solvent under reflux. The prepared ligand [Nak2L] which was characterized by FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR spectra, Mass spectra, (C.H.N) and melting point. The mixed ligand complexes were prepared from ligand [Nak2L] was used as a primary ligand while 8-hydroxy quinoline [Q] was used as a secondary ligand with metal ion M(?).Where M(?) =
... Show MoreIn this research , the structural and optical properties of pure of cadmium oxide, pure (CdO) were studided thin films in a thermal evaporation in a vacuum depositing metal cadmium pure rules of the glass at room temperature (300K) and thickness (300 ± 20nm) and the time of deposition (1.25sec) was oxidation of thin films cadmium (Cd) record temperature (673k) for a period of one hour to the presence of air optical energy gap for direct electronic transitions were calculated (permitted) as a function of absorption coefficient and permeability and reversibility by recording the spectrum absorbance and permeability of the membrane the record
... Show MoreIn this work, we construct projectively distinct (k,3)-arcs in the projective plane PG(2,9) by applying a geometrical method. The cubic curves have been been constructed by using the general equation of the cubic. We found that there are complete (13,3)-arcs, complete (15,3)-arcs and we found that the only (16,3)-arcs lead to maximum completeness
In the present study, 1-ethyl -3-methyllimidazolium acetate ionic liquid is introduced for extractive desulfurization of Iraqi kerosene (1622ppm) and compared with 1-ethyl -3- methyllimidazolium tetrafloroborate. The effect of ionic liquid/ fuel ratio (1/9, 1/4, 1/2), temperature (25, 30,40oC), stirring speed (300,450rpm) and time (10, 30, 90, 180, 360 min) were studied. Sulfur compound analysis was performed using X-Ray fluorescence. The ionic liquid with acetate anion (OAc) showed better performance than tetrafloborate (BF4). The maximum extraction efficiency was 32% achieved at 1/2 IL/Fuel and 40oC after 90min. The oxidation step using hydrogen peroxide (8ml/200ml), catalyzed by acetic acid (2ml) and followed by ionic liquid extraction h
... Show MoreUndoped and Al-doped CdO thin films have been prepared by vacuum thermal evaporation on glass substrate at room temperature for various Al doping ratios (0.5, 1 and 2)wt.% . The films are characterized by XRD and AFM surface morphology properties. XRD analysis showed that CdO:Al films are highly polycrystalline and exhibit cubic crystal structure of lattice constant averaged to 0.4696 nm with (111) preferred orientation. However, intensity of all peaks rapidly decreases which indicates that the crystallinity decreases with the increase of Al dopant. The grain size decreases with Al content (from 60.81 to 48.03 nm). SEM and AFM were applied to study the morphology an
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