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 entities responsible for regulating the financial market are seeking to provide high quality accounting information, to provide appropriate protection to investors, and thus encourage them and attract them to increase their investments. the research reached several conclusion, the most prominent of which comes :-
1-The production of high quality accounting information reduces investment costs and costs of processing accounting information.
2- The production of high quality accounting information helps investors identify the best investment opportunities.
3- The results of the statistical analysis showed that there is significant
... Show MoreNanoparticles of copper sulfide have been prepared by simple reaction between using copper nitrate with different concentrations ratio 0.1, 0.3, and 0.5 mM, thiourea by a simple chemical route. The prepared Nano powders have been deposited onto glass substrates by casting method at 60°C. The structure of the product Nano- films has been studied by x-ray diffraction, where the patterns showed that all the samples have a hexagonal structure of covellite copper sulfide with the average crystalline sizes 14.07- 16.51 nm. The morphology has been examined by atomic force microscopy, and field emission scan electron microscopy. The AFM images showed particles with almost spherical and rod shapes with average diameter sizes of 49.11- 90.64 nm.
... Show MoreOver the course of six decades, Iraq exposed to many events that have affected the Iraqi people from the social, physical and mental aspects. In this study, two groups of people (2369), from Iraq (G1) and the Michigan, United States (U.S) of America (G2) selected to compare the prevalence rate and effects of trauma factors such as mental illness (anxiety, depression and PTS), somatic diseases (heart disease, hypertension, and diabetes), substances abuse (illicit drugs, alcohol and tobacco), and chemicals pollution), and self-rated health among the two groups. The study results reveals a significant different between the two groups in the all indicators for trauma. The study conclude that Iraqi in U.S. (G2) suffer from factors completely dif
... Show MoreIn this study is the phenomenon of desertification risk assessment in the Abu Ghraib area west of Baghdad/Iraq, which has an area of about (384.168 km 2), that the annual mean temperature is more than (22 C). Rainfall was low, ranging from the (200 mm) per year for Iraq and (2.82) mm per year of the study area* temperature is high and evaporation is also high (mm 7.73) per year*, so the climate in general of the dry type and the system of soil moisture is the kind of Aridic (Torric). To this study was to identify three indicators to monitor for the period from 2001-2005 using GIS and these indicators are (soil, groundwater and the nature of land use), using ArcGIS 9.1. The results showed that the risk of desertification was part of the leve
... Show MoreTherapeutic contact lenses TCLs is an approach used to enhance corneal residence time and reduce frequent instillation, which is a problem with eye drops. The problem with CLs is loading of hydrophobic drugs. In this research the CLs were prepared with molecular imprinting MI to enhance the loading of itraconazole, which is used as antifungal drug for fungal keratitis. CLs using different concentration of hydroxyethyl methacrylate HEMA and methacrylic acid MAA were prepared with and without MI using PEGDA (25 μL) and AIBN (37 mg) as crosslinker and initiator respectively. All the prepared CLs were clear and have good folding endurance. MICLs had significantly higher drug loading compared to conventional CLs. The release of i
... Show MoreThe external shocks are one of the phenomena that the Iraqi economy is exposed to over a period of time. It is referred to as changes and events that come from outside the economic system and extends to many economic variables. However, foreign direct investment may be severely affected due to the extreme sensitivity to changes and local and international developments. This type of trauma and its characteristics to help manage and cope with external shocks, and in order to avoid the standard problems experienced by some models of simple linear regression, multi-linear regression models were used with variables Scientific and other dummy variables .
The study foun
... Show MoreThe triggering effect for the face pumping of Nd:YVO4 disc medium of 4×5×0.5 mm was investigated using bulk diode laser at different resonator cavity length in pulse mode and at repetition rate of 1.3kHz. The maximum emitted peak power was found to be 100, 82, and 66 mW for resonator lengths of 10, 13.5, and 17.5 cm respectively, while the threshold pumping power was found to be 41mW. The maximum emitted peak power obtained was 300 mW when using external triggering and 10cm length, with repetition of 3Hz.
Aquatic macrophyte communities and environmental factors were studied at four Al-Hawizeh marsh sites from December 2017 until November 2018. Quantitative data from thirty species of aquatic plants were collected to investigate density, vegetation cover, biomass and their relationship to the environmental factors. For emerging plants, relative abundance reached the highest values (36%) than submerged and wet species, while free-floating plants produced the lowest value (17%).Physical and chemical properties have been studied including water temperature ranging from 11.3 ° C in January to 31.4 ° C in August, dissolved oxygen (DO)ranging from 1.88 mg/L in September to 10.5 mg / L in Ap
The problem of the research lies in finding aiding means that improve and facilitate learning artistic skills during the main part of a teaching sessions due to their great importance in developing the accuracy of forehand and backhand skills in tennis. Players are usually faced with difficulties at the beginning of learning due to lack of coordination in ball striking thus including a teaching aid will have a positive effect on learning some forehand and backhand skills. The research aimed at designing exercises using teaching aid in tennis as well as identifying the effect of these exercises on the accuracy of performing forehand and backhand shots in tennis. The researcher used the experimental method on (38) tennis players from Al Zewra
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