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.
يعد الاقتصاد الياباني احد اكبر الاقتصادات الرأسمالية المتقدمة ويحتل المرتبة الثالثة بعد الاقتصاد الأمريكي واقتصاد الاتحاد الاوربي من حيث حجم الناتج المحلي الإجمالي والذي يكاد يقترب من (5) تريليون دولار سنويا.
لقد ادت التطورات المتلاحقة التي شهدها الاقتصاد العالمي وخاصة في حقل التمويل الدولي خلال العشرين سنة الاخيرة الى تصاعد وارتفاع في حجم وحركه رؤوس الاموال الدولية على اوسع نطاق بحيث ا
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The current research aims to identify the effect of the proposed strategy in accordance with realistic mathematics on the achievement and mathematical Interrelation of third Intermediate students. Two samples were tested from the middle third grade in a school affiliated with the General Directorate of Baghdad- Rusafa, the first for the academic year (2022-2021). The experimental group is (30) students taught according to the proposed strategy, and the control group is (30) students based on the traditional method. To achieve the research objective, the researchers developed a test for achievement consisting of (30) items and a test of sports interconnection composed of (20) items. The results of the stu
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The research aims to identify the role of scientific planning of inventory by determining the quantity of economic demand and the number of times of purchase and associated annual total costs to achieve a sufficient and appropriate level of inventory . The research was based on the case study methodology. Materials of increasing demand in the Institute of Technical Management and knowledge of the degree of conformity of the procurement plan with the standard indicators adopted in a scientific method ,its include economic order quantity and number of purchasing times .
one of The main results of the research was the existence of a large difference between the quantity of the economic purchase of ea
Tax information system is one of the most important means that help the tax administration to reach the real income of the taxpayer, and the problem of research came in the General Authority for Tax ,The next question (Does the control carried out by the Central Bank on foreign remittances to reach the real income of the taxpayer). The research is gaining importance by focusing on the Central Bank's control over foreign remittances, and how to use this control to finance the tax information system. The relationship between the Central Bank's control over foreign remittances and the tax information system.The study has reached a number of recommendations, the most important of which are the following: The work of an integrated information
... Show MoreModern trends have appeared recently in educational thought that call for the achievement of the outcomes of the educational process. Some of these trends are the development of individual thinking skills, considering the individual differences, and learning basic skills. The five-year learning cycle is one of these models. It is called as five-year learning cycle because it passes through five stages. These five stages are: (operate - discover - clarify - expand – Evaluate), which make the learner as the main axis for activating thinking processes. This can be done by organizing study materials through research, investigation, and identifying concepts by himself, as in learning sports skills that depend on motor performance and teamwork,
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The Paper highlights on one of the main activities in marketing management. That is the internal marketing in the commercial banks and its relationship with the quality services offered to satisfy customers needs and wishes in order to reach he ultimate objectives of those banks. Two state and five private banks in Basrah city (Iraq) were taken in a field study. The survey covered the opinions of (184) state bank employees and (158) clients . The analysis of the survey shows that there is a strong relationship between the internal marketing ( in the banks covered by the survey) and the quality of banking objective services and the private banks show greater interest and concern to the internal ma
... Show MoreGabriel Garcia Marquez, the Nobel laureate of literature in 1982, is one of the most famous Latin American writers who have been distinguished by the magic of realism. We can say the months in the world and he is almost the most controversial for many reasons and for these reasons he did not accept that his novels turn into movies Marquez agreed to turn one of his most important and most beautiful novels, "Love in the Time of Cholera," which he wrote in 1985 and agreed to convert to a film in 2006 after the novel was bought by the author for $ 3 million. Mike Noel to bring out
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This study deals with the fluctuations of oil revenues and its effect on the public debt. This can be studied through the indicators of debt sustainability, the financial, and economic indicators which express the risk of debt. The study focuses on clarification of the public debt path and its management both domestic and foreign. The sustainability of debt takes an important role according the macroeconomic variables. This study stresses the relationship between the rental economy in Iraq and the risk of the public debt, it is very important to work high oil prices, and on investigating during high work to establish a fund to support the budget deficit. This will reduce future risks arising from the use of publi
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