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:
The six Arab Gulf states (Bahrain, Kuwait, Oman, Qatar, Saudi Arabia, UAE) play a vital role, especially with its geographical location and natural resources (oil and gas) as well as other cultural and civilizational elements, in achieving global economic balance and more specifically global energy security, naturally because of these countries have a comparative advantage in the field of fossil energy (oil and gas), thus this sector becomes more attractive for local and international investments alike. Being the energy sector a leader sector in the economic development process, and the basic factor to achieve savings and financial surpluses in thes
... Show MoreABSTRACT:
Interest rates are one of the important aspects that affect the banking business directly, which is characterized by unstable dynamic dynamics, which must be viewed on a daily and continuous basis through the macroeconomic view, which directly affects the bank’s income realized from loans as interest received or interest paid on its deposits as an expense. Hence the earnings per share. The relationship between interest rates and between net income and earnings per share was measured and a correlation was found between them, and then the effect between them was measured using regression equations and they were applied and th
... Show MoreThe purpose of this study was to investigate the effect of six thinking hats on creative thinking among 10th grade female students in Tulkarm district. The sample comprises two sections of 10th grade female students (n=80) in Adawiya secondary School, The two sections were divided into two groups; one as an experimental group which works with six thinking hats, and the second as control group that learns traditionally. Creative thinking exam was used to measure the creative thinking with reliability (0.88).
The results of the study have shown the following:
There were statistically significant differences at (α ≤ 0.05) in the creative thinking among 10th grade female student
... Show MoreAge and growth of Varicorhinus damascinus (Val.) in Tigris river at Salahuldin province have been investigated. Monthly samples were taken during the period from September 1999 to August 2000, using small-meshed gill nets. The age data showed that there were six age groups and the dominant age groups were (III – IV) for both sexes. The results of the present study revealed that the increment in length of V. damascinus at the sites of study showed a tendency to decrease with the increase in age, after the third year of life in both sexes. The length-weight relationship of males and females were calculated and demonstrated in a straight line logarithmic formula, as follows: Log W = 1.5404 + 2.6885 log L for males r = 0.95 (P > 0.05) Log
... Show MoreThe objective of this work was to study the effect of oral administration of Cyperus esculentus (CE) and its alcoholic extract on sperm function parameters in prepubertal mice as a model for human .The animals were divided into three groups each contains 6 animals .Group 1 was treated with 150 mg/ kg body weight /day of crude CE, group 2 was treated with same dose of alcohol extract of CE and group 3 regarded as control throughout six weeks period. The results showed a significant (p> 0.05) increase in the mean of sperm concentration ,sperm motility percent and progressive sperm motility between treated groups and control . There was no differences among groups in the mean of sperm normal morphology and sperm viability . No significa
... Show MoreThe aim of the study was to study the implications of the strategic direction on organizational performance. The research was carried out in the Iraqi Ministry of Defense / Inspector General's Office for the purpose of identifying the nature of the relationship and the impact between the two variables. A sample of 60 people managers, department managers and directorates was targeted.
The researcher tried to test hypotheses in the first chapter, which was devoted to the methodology of research and previous studies and found the following: (1) validity of the first hypothesis of the existence of a relationship of positive significance of the strategic direction in its sub-dimensions with organizational perf
... Show MoreFinancial markets play an important role in the economy, as it contributes to the financial and economic system of the state stability, as it reduces the adoption of the companies on the loans granted by the banks, as financial markets contribute to attracting and channeling savings to small savers who will be able to buy a number of shares proportional to their savings, It also provides them the place of exchange, and play technology and information systems an important role in facilitating exchanges and increased market activity, in this research touched on the importance of information technology in effect on the activity of the financial markets. Research is divided into three demands of the first concept of eating and the importance
... Show MoreObjectives: the study aims to findout the effectiveness of educational program concerning infection control guideline on nurses, and to find out the relationship between effectiveness of program and types of hospital unit, age, level of education, and years of experience of nurses. Methodology: A quasi-experimental design study was carried out in Baghdad teaching hospital in the wards, for the period of December, 20th 2013 to September, 30th of July 2014, The study samples is composed of (60) nurses who have been actually working in the medical ward, blood disease, psychiatric ward, and neurological war
Background: Ankylosing spondylitis (AS) is inflammation of the sacroiliac joints and spine, associated with clinical symptoms such as pain and stiffness in the vertebral column, after which, in a considerable number of individuals, new bone growth occurs. Objective: The current research study attempted to find out whether the presence of SNPs in TNF receptor [TNFRSF1A (rs767455), TNFRSF1B (rs1061622)] encoding genes could influence patients' outcomes to etanercept in a specimen of Iraqi AS patients. Patients and methods: Sixty patients with established AS receiving only etanercept were selected to be enrolled in this research with a mean age of 40.75 ± 8.67 years, 51 patients of them were males and only 9 patients were females. Patients we
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