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.
In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k
... Show MoreWorld statistics proved that the most of work dangerous accidents, which causes death, are occurred in the construction works. These accidents related to many causes such as loss of workers experience and ignoring rules of safety requirements, especially young workers. Due to the risk of accidents that may occur in the site of work, the idea of this study crystallized to show the relationship between the age of worker and number of injuries and accidents, to identify the causes of these injuries, and to put the appropriate solutions to avoid or reduce the risk of work injuries. Also, the research shows the main principles of safety requirements to forming a clear picture about the subject of the study. A questioner form was prepared to c
... Show MoreSuffer most of the facilities of the high cost of inventory , which affects the high cost of the product and thus affects many administrative decisions , as well as suffer the facilities of the systems developed by the provisions of inventory control , and this problem is exacerbated in the construction sector where the inventory in the form of Construction spin of the Year for another it becomes difficult to control the cost effectively , and is the research problem in question follows: What are the implications of the use of the system in time inventory accounting system for the contracting company does kills Alrkaah to the provisions of the cost of inventory and what is the optimal approach to inventory control ? Find assumed
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تتناول هذه الورقة مخططات وسياسات الاستيطان في الضفة الغربية والقدس الشرقية منذ العام 1967، عبر سياسات قادها حزب العمل وأكملها حزب الليكود وكاديما وبقية الأحزاب الإسرائيلية، تلك السياسات التي استهدفت فرض السيطرة السياسية الكاملة على الأرض، وما نتج عن ذلك من سيطرة حصرية على الأرضوتقييد استخداماتها، ومحاصرة الوجود الفلسطيني والتضييق عليه، وتحويل مراكز ال
... Show MoreThe current study aims to determine the extent of SOMO's interest in governance and whether this interest is sufficient to be reflected in enhancing its organizational reputation, and the field of research was in the oil marketing company SOMO. (109), (105) questionnaires were distributed, (94) forms and (11) forms were not retrieved, and the valid questionnaires had reached (91). The analytical and descriptive approach was used for the study, and the current research has found a positive impact of government on the reputation of the organization, and this research demonstrated the existence of the proposed relationship and the impact between governance and the reputation of the organization.
This research aims to demonstrate the nature and concept of the Corona pandemic, its implications for the global economy, and the management and performance of companies in particular. Additionally, the research intends to measure the impact of the Corona pandemic on companies' financial performance. Listed on the Iraqi Stock Exchange, which has finished compiling its year-end financial statements for 2019-2020. The investigation arrived at several findings, the most significant of which was that most businesses were not prepared for such a crisis technologically or to develop human resources to deal with this pandemic. In addition, most companies experienced a decrease in their financial performance as a direct result of the Corona pandemi
... Show Moreيهدف البحث الى أعداد بعض تمرينات الاساسية لسلاح الشيش بأستخدام المرايا في تطوير قدرة مستوى تعلم الطالبات في المبارزة ومعرفة الفروق بين المجموعتين التجريبي والضابطة بتأثير استخدام المرايا في مستوى اداء بعض مهارات سلاح الشيش لطالبات المرحلة الثالثة , وقد أستخدمت الباحثتان المنهج التجريبي على عينة من طالبات المرحلة الثالثة , وقد بلغ عددهم (45) طالبة , وقد خرجت الباحثتين بعدة أستنتاجات وهي:- - أن المنهاج التعليمي
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