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.
Community detection is useful for better understanding the structure of complex networks. It aids in the extraction of the required information from such networks and has a vital role in different fields that range from healthcare to regional geography, economics, human interactions, and mobility. The method for detecting the structure of communities involves the partitioning of complex networks into groups of nodes, with extensive connections within community and sparse connections with other communities. In the literature, two main measures, namely the Modularity (Q) and Normalized Mutual Information (NMI) have been used for evaluating the validation and quality of the detected community structures. Although many optimization algo
... Show MoreThe problem of the research is focused on importance limited of Iraq industrial companies in application of scientific measurements of supply chains performance, The research sought to achieve a group of goals, the most important are , identifying the strengths and weaknesses in the reality of supply chain in General Company for Cotton Industries, The data and information required are gathered from the dependence company, records through the field observations and personal interviews, the research used some quantitative indicators to measure of supply chain performance, The research reached to many conclusions , the most outstanding among them is the existence of a strong inverse correlatio
... Show Moreان الرأسمالية ليست بناءً هندسياً يتم انتظامه وفقاً للنظريات الهندسية والمعادلات الرياضية والفنون المعمارية، لأنها ببساطة نظاماً اجتماعياً يقوم على تشكيلة اقتصادية معينة، والأخيرة تقوم على مستوى معين لتطور قوى الانتاج (التكنولوجيا) والذي يقوم عليه مستوىً معين لعلاقات الإنتاج، ويقوم على التشكيلة الاقتصادية/ نمط الإنتاج نظاماً سياسياً، هو جزء من البناء الفوقي، ولأنها نظاماً اجتماعياً بالمواصفات انفة
... Show MoreThis work concerns the synthesis of two types of composites based on antimony oxide named (Sb2O3):(WO3, In2O3). Thin films were fabricated using pulsed laser deposition. The compositional analysis was explored using Fourier transform infrared spectrum (FTIR), which confirms the existence of antimony, tungsten, and indium oxides in the prepared samples. The hall effect measurement showed that antimony oxide nanostructure thin films are p-type and gradually converted to n-type by the addition of tungsten oxide, while they are converted almost instantly to n-type by the addition of indium oxide. Different heterojunction solar cells were prepared from (Sb2O3:WO
... Show MoreIt is often noted that disordered materials have different chemical properties to their more “ordered” cousins. Quantifying these effects in terms of thermodynamics is challenging in part because disordered materials can be difficult to characterize and are frequently relatively unstable. During the course of our experiments to understand the effects of disorder in catalysts for water oxidation we observed that many disordered manganese and cobalt oxide water oxidation catalysts directly oxidized peroxide in contrast to their more ordered analogues which catalyzed its disproportionation, that is, MnO2+2H+ +H2O2! Mn2+ +2H2O+O2(oxidation) versus H2O2!H2O+1=2 O2(disproportionation). By measuring the efficiency for one reaction over the oth
... Show MoreThe national pharmaceutical industry is pivotal for both the health sector and the national economy. This study aims to identify determinants of national drug products acceptance. The objectives of this study were to quantitatively measure the level of patient and community pharmacist acceptance of national drug products available in community pharmacies and to qualitatively explore the barriers facing national pharmaceutical companies and investigate the suggested solutions.
This cross-sectional study used an explanatory mixed method design. It was conducted in Baghdad, Iraq from July through October 2018. The stud
The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic aci
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