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.
structural and electrical of CuIn (Sex Te1-x)2
Schiff base (methyl 6-(2- (4-hydroxyphenyl) -2- (1-phenyl ethyl ideneamino) acetamido) -3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0] heptane-2-carboxylate)Co(II), Ni(II), Cu (II), Zn (II), and Hg(II)] ions were employed to make certain complexes. Metal analysis M percent, elemental chemical analysis (C.H.N.S), and other standard physico-chemical methods were used. Magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identified. Theoretical treatment of the generated complexes in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (ΔH˚f), binding energy (ΔEb), an
... Show MoreSchiff base (methyl 6-(2- (4-hydroxyphenyl) -2- (1-phenyl ethyl ideneamino) acetamido) -3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0] heptane-2-carboxylate)Co(II), Ni(II), Cu (II), Zn (II), and Hg(II)] ions were employed to make certain complexes. Metal analysis M percent, elemental chemical analysis (C.H.N.S), and other standard physico-chemical methods were used. Magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identified. Theoretical treatment of the generated complexes in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (ΔH˚f), binding energy (ΔEb
... Show MoreIn this research, we highlight the most important research related to the mixed ligand complexes of the drug trimethoprim (TMP), and for the past 7 years where this drug has been used as a chelating ligand and gives stability to the complexes with ions of metal elements where these complexes, prepared and diagnosed, and for some research the bacterial activity was studied against different types of bacteria.
In this research, we highlight the most important research related to the mixed ligand complexes of the drug trimethoprim (TMP), and for the past 7 years where this drug has been used as a chelating ligand and gives stability to the complexes with ions of metal elements where these complexes, prepared and diagnosed, and for some research the bacterial activity was studied against different types of bacteria
A simple, rapid and sensitive spectrophotometric method has been proposed for the determination of La (III) using 3-hydroxy -4-(2-hydroxy-phenyl azo) naphthalene -1- sulfonic acid as a chromogenic reagent. This method is based on the formation of a red-pink colored complex, upon the reaction of La(III) with the reagent in an alkaline medium (pH= 9.50), having a maximum absorbance at 459 nm. Beer's law is valid in the concentration range 0.512 µg.ml-1 with a Sandell's sensitivity value of 0.0188 µg.cm-2 and molar absorptivity of 7376.12 L.mol-1.cm-1. The stoichiometric composition of the chelate is 1:3. The effect of the presence of different cations as interferants in the determination of La(III) under the given optimum conditions wer
... Show MoreDyslexia is a learning disability in which people face difficulty reading though they are intelligent and have motivation for reading. Therefore; it impacts the portion of the brain responsible for processing language. Such a condition compromises the learning efficiency of the affected person, which generally gets unnoticed. Even affected children are unaware of their state. The study investigates the knowledge and awareness of dyslexia among teachers of English in Iraqi primary schools. this study has three objectives: (i) To investigate the amount of awareness and knowledge among the primary school teachers of English in Baghdad City about dyslexia.; (ii) To examine how English teachers’ awareness of dyslexia is affected by the
... Show Moreالمستخلص [English] Peace-building is a science that has its foundations and needs mechanisms, components, studies and plans based on the needs of the parties responsible for achieving peace and meeting the necessary needs of conflict societies, as it has become a goal sought by many local and regional actors and parties. The State of South Africa has realized this fact and has devoted space in its conception and planning to addressing the issues of conflict and war within the framework of its unitary work.Since security and stability in general seek to create peaceful and legal means through which existing problems can be expressed and addressed. The differences have varied to build peace and create cooperation between groups and th
... Show MoreABSTRACT:. The Lower Cretaceous Zubair formation is comprised of sandstones intercalated with shale sequences. The main challenges that were encountered while drilling into this formation included severe wellbore instability-related issues across the weaker formations overlaying the reservoir section (pay zone). These issues have a significant impact on well costs and timeline. In this paper, a comprehensive geomechanical study was carried out to understand the causes of the wellbore failure and to improve drilling design and drilling performance on further development wells in the field. Failure criteria known as Mogi-Coulomb was used to determine an operating mud weight window required for safe drilling. The accuracy of the geomechanical
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