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.
Abstract
In this study, the effect of carboxylic methyl cellulose (CMC), and sodium dodcyl benzene sulfonate (SDBS) as an aqueous solution on the drag reduction was investigated. Different concentrations of (CMC) and (SDBS) such as (50, 100, 150, 200, 250, 300, 350, 400, 450, and 500 ppm) were used to analyze the aqueous solution properties, including surface tension, conductivity, and shear viscosity. The optimum four concentrations (i.e., 50, 100, 200, and 300 ppm) of fluid properties were utilized to find their effect on the drag reduction. Two different PVC pipe diameters (i.e., 1" and 3/4") were used in this work. The results showed that blending CMC with SDBS gives
... Show MoreSocial responsibility has achieved tremendous attention by academicians and practitioners to focus on social responsibility accounting. However, many studies around the globe have been conduct to measure the outcomes of social responsibility accounting. This paper presents the impact of applying the supply chain strategy (SCS) on the agribusiness field to optimize productivity and decreasing cost which will have a direct impact on the net income of the organization. The inconclusive results of earlier studies stimulated this research to social responsibility accounting-financial performance. The equivocal results of this phenomenon urge this study to investigate the role of other factors in the relationship of social responsibility accounti
... Show MoreThe job that confronts players with the effectiveness of shooting with an air rifle is high, so it requires necessary functional adaptations that differ in their degrees from other sports. Regular training in air rifle shooting leads to physiological changes in most of the body's internal systems, and changes and responses can be identified. The functional accompanying physical activity through the presence of body components that reflect these physiological changes in the form of changes in some components, and the importance of research lies in studying the physiological changes accompanying the maximum physical effort and the consequent development of the level of achievement in the effectiveness of shooting with air rifle and body
... Show MoreThe research aims to identify the factors affecting the customer and their impact desire for market share in a competitive market National Insurance Company, where he was after the tremendous developments that have taken place in the insurance sector, crowded markets, private companies and the intensified competition among those companies on one side and public sector companies, including national insurance company on the other hand, increased attention and study in a big way the customer and the factors influencing the desire. As the national insurance company ascertains its targets once the sale of insurance documents only, but by knowing the tendencies and aspirations of current and prospective customers a way that helps to strengthen
... Show MoreThe aim of the study was to identify the use of the strategies of numbered heads and brainstorming in learning handspring on the Vault table in artistic gymnastics for Men for the third grade students in the collage of Physical Education and Sport Sciences, as well as to identify the best group among the three research groups (number of heads numbered,, brainstorming strategies And the traditional style group) to learn the skill under study. Using the experimental method, the research subject included the third grade students in the collage of Physical Education and Sports Sciences / University of Baghdad, and randomly by lot, 12 students were selected for each of the three research groups. The study consisted of the arithmetic mean
... Show MoreThe focus of this research revolves around the importance level of sialic acid in the reasoning of cases, including tumors and then evaluate the patient's response to treatment and its impact on the immune response there are a lot of evidence showing that parts Alkrbu ???????? in peptides sugary and glycoproteins play an important role in Alfalitin life and responsiveness
Abstract
Most of the industrial organization in the world became suffering from the problem of the pollution of the poisonous chemicals things, this urged to depend on the principle of the responsible production, because it has the positive role by dealing with these chemical things and to safe the health of the society, due to the main goal of this study is to restrict the role responsible production in accomplishing the system of the environmental management through an actual study in the northern gas company in Kirkuk province, the topic has acquired a big importance bacause there were a limited number of studies and res
... Show MoreThe function of internal auditing has become an important function that aims at achieving objectives that are compatible with these developments and changes that have occurred in many countries in the world, which required the emergence of professional associations and institutes in the profession of internal auditing. Improve the guideline of the internal audit units issued by the Federal Audit Bureau to enhance the efficiency of internal audit performance in Iraqi government units. The researchers adopted the statistical method of proving the hypothesis by constructing a questionnaire that included three main axes: supporting the senior management in adopting the current guide, and the second being the importance of improving t
... Show MoreThe exercise of citizenship behaviors and their impact on customer loyalty (An analytical study from the perspective of workers in the National Insurance Company).
The Research aims to find out the degree of customers National Insurance company for customer citizenship behavior and its impact on the level oh loyalty from the perspective of employess in the company, as well as the statement of the differences in the answers of employees according to their personality traits. To achieve the goals of research has been the use of the questionnaire as a tool for the collection and distribution of data on a sample of (90) individuals, as was the use of statistical program (SPSS) in the process of statistical analysis methods (mean, sta
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