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.
Schiff base (methyl 6-(2- (4-hydroxyphenyl) -2- (1-phenyl ethyl ideneamino) acetamido) -3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0] heptane-2-carboxylate)Co(II), Ni(II), Cu (II), Zn (II), and Hg(II)] ions were employed to make certain complexes. Metal analysis M percent, elemental chemical analysis (C.H.N.S), and other standard physico-chemical methods were used. Magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identified. Theoretical treatment of the generated complexes in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (ΔH˚f), binding energy (ΔEb), an
... Show MoreResearch aimed to explore the Application Effect of the Conflict Management Strategies by the managements to solve conflict between and inside the conflicted parties within (IGEC) to increase the productivity of the workers. To collect data, 110 questioners had been distributed among managers and heads of departments of all managerial levels, 102 answered questioners regained, 5 of them were disqualify for statistical analytic, only 97 were taking in consideration for statistical analysis presenting 93% of the retained number.
SPSS Program supported with a group of statistical tools, had been used for analysis purposes such as Kronbach Alpha test to assure the validity & stability of the t
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This is brief research that contained between its two covers one of the jurisprudence rules derived from Islamic Sharia that guarantees the right of others, in case of forcing to do the prohibited act, and it is a restriction of the rule: “Necessities allow prohibitions” and “Hardship brings facilitation” and support for the rule: “Necessities are valued.” It is an origin in alleviating the taxpayer definitely , and the study has briefly shown some of the jurisprudential appli
... Show MoreThis research aims to identify the role and impact of illustrations in contemporary fashion design inspired by historical costumes. Historical fashion aesthetics are adapted to design drawings. The experimental method was followed and a sample of 31 students in the department of fashion and textile design, third level were selected. Each student carried out two original historical and contemporary design. The models were executed two times: one with the usage of the program and the other without program help. The tools that were used are the program, the scale, the pre-skill test, and the post-skill test. One of the most relevant results of the research is the possibility of using historical costumes to highlight creativity and innovatio
... Show MoreThe current study aimed to use some bacterial isolates from the local soil of Baghdad city by study the effects of temperature, pH and incubation period on the growth rates of isolated bacteria and choose the optimal conditions for their diversity and for understanding bacterial growth and their requirements for survival and proliferation. This information can be applied to obtain their high growth rate for use in various fields such as agriculture, medicine and environmental sciences in the future. And it used to assess the degree of variation in across bacteria species in pH, temperature and incubation period. A number of local bacterial isolates as
This research aims at building a proposed training program according to the self-regulated strategies for the mathematics teachers and to identify the effect of this program on relational Mathematics of teachers. The sample of the research was (60) Math teachers; (30) teachers as experimental group and (30) teachers as control group. The results of the current research reacheded that the proposed training program according to some self-managed learning strategies, meets the needs of trainees with remarkable effectiveness to improve the level of their teaching performance to achieve the desired goals. Training teacher according to self-managed learning strategies is effective in bringing about the transition of training to their students
... Show MoreThe aim of the current research is to identify the effect of the active thinking model in the achievement of students of the fifth grade applied science of physics, and their pivotal thinking by verifying the two zero hypotheses, where there is no significant difference at the level of significance (0.05) between the average scores of the experimental group who studied physics using the active thinking model and the average scores of the control group students who studied the same material in the usual way in the achievement test, as well as in the pivotal thinking test. The research sample consisted of (77) students of the applied fifth grade students in two divisions (a) and (b), randomly selected (a) to be the experimental group, and (b)
... Show MoreThe study aims to set an image to the mechanisms of the skills of the 21st century in the educational competencies of the basic education stage. To achieve this aim, a qualitative research design has been adopted in its analytical content analysis way. The study has arrived to the following conclusions: the availability of: the communicative and team work skills with a percentage of 25.9%, linguistic competency with a percentage of 24.6%, the skills of local and global citizenship, creativity, and problem solving with a percentage of 13.6%, critical thinking with a percentage of 10.38%, technological culture with a percentage of 5.8%, pioneerism and initiativeness with a percentage of 10.38%, technological culture with a percentage of
... Show MoreThe study aims to identify the role of Nizwa University in disseminating the concept of knowledge economy among students from the point of view of the faculty members. The researchers used the descriptive approach, as well as used a questionnaire consisting of (20) items distributed into (4) fields. It was administered to a sample of (93) Faculty members. The results of the study showed that the role of the Nizwa University in spreading the concept of knowledge economy among students from the point of view of the faculty members was of a moderate degree. The education and training field came first with the highest average, while the scientific research and innovation field came in the last level. There were no statistically significant d
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