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.
The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp = η5 -C5Me5), was explored by using the Quantum Theory of Atoms-in-Molecules (QTAIM). The properties of bond critical points such as the bond delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible than
... Show MoreThis study has aimed to measure the relationship between the skills required for the labor market and the employment of graduates of community colleges at King Khalid University. For gathering the required data, a questionnaire has been designed and distributed to the faculty members of community colleges at King Khalid University in a random sample method. The chosen sample size has covered (123) individuals. Questionnaire forms have been distributed and retrieved from (117) participants. Therefore, the estimated response has reached 95 % of the total sample size. The results of the study have shown that there is not any significant relationship between the skills which the graduates acquire and the requirements of employmen
... Show MoreThe research aims to determine the effectiveness of auditing in light of the relationship between the governance of investment policy and the cost of debt in companies listed on the Iraqi Stock Exchange. The problem of the research is to raise the question about the effect of the governance of investment policy and the cost of debt on the effectiveness of auditing and auditors. During the research, the most important of them were: the existence of an impact relationship on the effectiveness of auditing through the relationship between the governance of investment policy and the cost of debt. The companies listed in the Iraqi Stock Exchange lack an effective proposed guide or framework dealing with the governance of investment policy desp
... Show MoreBackground: Although expression of the HER-
2/neuoncogene may be of some prognostic importance
in advanced ovarian cancer, its role in early-stage
disease has not been established. The current study
examined the prevalence and significance of HER-
2/neu expression in different grades of different types
of surface epithelial ovarian carcinoma.
Methods: Thirty eight female patients with surface
epithelial ovarian cancer were included in this study.
The blocks of corresponding formalin fixed, paraffinembedded
ovarian biopsies were retrieved from the
archives and hematoxylin-eosin slides of each ovarian
biopsy were reviewed and marked their grades of
differentiation , then a new sections from each sampl
In this paper, the effect of temperature on the charge transfer rate of dye (N3) in contact with ZnS semiconductors is discussed and studied when electrons move from the excited N3 dye to the conduction band of ZnS based on quantum shift theory. In a heterogeneous system, the energy levels are assumed to be continuous, and the N3-ZnS system is surrounded by a variety of polar solvent media. The transition energy of the N3/ZnS heterojunction was calculated using seven different solvents at room temperature, considering the refractive index and dielectric constant of the solvents and the ZnS semiconductor, respectively. The charge-transport reaction rate was calculated over different te
The issue of measurement of operational efficiency and productivity plays a major role in determining the weakness of the company, especially in relation to the productive processes, and thus starting to address these points and improve their performance. Hence the problem of research on how to determine the constraints in the production process, to identify weaknesses in the company. The research aims to clarify the role of throughput accounting in measuring the operational efficiency of the company in addition to clarify some of the constraints and causes behind them. The study concluded a set of conclusions, the most important of which is the availability of throughput accounting indicators that help in measuring operational efficienc
... Show MoreThis research shows the importance of Baghdad in the field of urban heritage and was demonstrated in the Ibn al-Fiqh al-Hamdani's book Baghdad the City of Peace in which he focused on many urban aspects and reviewing its historical importance by connecting them with modern events and the role they play in cultural and civilized construction which included: mosques, schools and markets etc. and the service providing institutions and other pillars of the Islamic cities through showing the development back then and its importance as an integral part of the urban and cultural heritage of the Islamic cities in general and Baghdad city in particular.
In his book Baghdad the City of Peace, Ibn al-Faqih Hamadhaani
... Show MoreThe aim of the research is to identify the level of both organizational trust and decentralized performance of those in charge of managing local championships for the Iraqi Athletics Federation, and to identify the effect of organizational trust in decentralized performance from their point of view. The descriptive approach was based on the method of relational relations on a sample of those in charge of managing local championships for the Iraqi Federation In athletics, represented by each of (coaches, referees, members, president and members of the administrative body of the central federation, and the president of members of sub-federations) for the sports season (2020/2021) of 260 individuals, all of them were intentionally chosen by (1
... Show MoreABSTRACT Background: Color changes that are detectable to human eye can affect the esthetic appearance of ceramic veneers. The purpose of this study was to evaluate and compare the effect of artificial accelerated aging on the color of ceramic veneers cemented with different resin cements. Materials and Methods: Sixty discs were prepared with 0.5 mm thickness, 30 discs made from IPS e.max press (Ivoclar Vivadent) and 30 discs were made from VITA Enamic (VITA Zahnfabrik). The discs were cemented with three resin cements: Variolink Veneer MV 0 shade (Ivoclar Vivadent), Rely X veneer Translucent shade (3M ESPE) and NX3 Nexus Clear shade (Kerr Corporation) with 0.1 mm thickness. The spectrophotometer Easyshade Advance was used to measure the co
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