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 : This research is concerned with studying the best type and method of irrigation as well as the best cultivated area to reduce the cost of producing dunums of wheat crop in Iraq , and was based on data taken from the Ministry of Planning / Central Statistical Organization About cost of wheat crop production for (12) Iraqi governorates except Kurdistan, Nineveh, Salah al-Din, Anbar) and the sample size (554) according to the cost survey carried out by the Ministry of Planning / Central Statistical Organization for 2017, The results of the research showed that there are significant statistical differences between production costs when using t
... Show MoreThe experiment was carried out to study the effect of variety and gibberellic acid in concentration (0 and 50)mg.lat-1 and BL in five concentration (0, 0.50 ,1 ,2 and 3)mg.ltr-1 and their interaction in some chemical Characteristics and total chlorophyll for Dill plant . the experiment designed according Randomized Complete Block Design (RCBD) and three replicates per treatment, compared to the average using less significant difference at the level of probability (0.05) , the results showed the following:- The effect of brassinolide with it,s concentrations led to obtain a significant increase in all the studied characteristics, so the superiority of the concentration of 2 mg.L-1 of brassinolide in each of Ca, Mg,Fe, and total chlorophyll T
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The current research is attempt to test the reflection of the lean management on the human resources management practices of two of the most important communication companies operating in Iraq (`Zain & Asia cell), The research aims to Determine the extent of adoption of the lean management approach in the two researched companies, as it improving human resource management practices. The research problem represented in the existence of lack of in some aspects of the application the lean management approach in service sector and neglecting the impact of its tools on the human resource management practices. For this purpose three principle research hypotheses has been formulated, first there is a correlation rel
... Show MoreThe researcher highlighted the general budget in Iraq for the period (2003-2018) facing the challenges of administrative and financial corruption, in addition to the fluctuations in oil prices, the repercussions and many problems suffered and will suffer the Iraqi government in the process of preparing the general budget of the state and weak contribution of the agricultural and industrial sectors and other economic sectors and neglect altogether, oil has become the main supplier in funding Iraq's budget after 2003, and the impact on the unemployment rates in Iraq, which recorded fluctuating rates and then increased during the period (2012-2018) to achieve this, an inductive method was adopted, using theoretical and descriptive a
... Show MoreThe present study was investigated the activity of aqueous extract from Cinnamomum cassia bark on the blood glucose levels in healthy and diabetic rats induced by Streptozotcin (STZ). In healthy rats the blood glucose levels were slightly decreased after six hoursof single oral administration with dose (25 mg/kg) of body wight, as well as four weeks after twice daily repeated oral administration of aqueous extract of Cinnamomum cassia bark. In streptozotocin induced diabetic rats we absorved high significant decreased (p<0.05) in blood glucose levels, after four weeks of oral administration of aqueous extract (25 mg /kg ).And blood glucose levels seems to be normal after the period of treatment .Glibenclamide used as standard drug to com
... Show MoreThe research aims to clarify the role that psychological ownership, through its dimensions, plays in deterring the effects of toxic leadership, through its dimensions, in the Ministry of Industry and Minerals. The research started with a basic problem represented by the following question: "Using psychological ownership and its application in deterring the negative effects of toxic leadership." The research used the descriptive-analytical method. The sample was randomly selected from workers in some selected companies affiliated with the Ministry of Industry and Minerals in Baghdad, and the sample size reached 124 individuals. One of the most important results is that there is an effect of the psychological ownership variable, based on the
... Show MoreThis research aimed to definite Blending learning (BL) technique, and to know the impact of its use onacademic achievement in Biology course of second class students in secondary special schools in Omdurman Locality and attitudes towards it, to achieve this; researcher adopted the experimental method. The sample was selected of (41) students, chosen from Atabiyah school, were divided into two equals groups: one experimental group reached (26) students studied by using the BL technique, and the second control group (25) students have been taught in the traditional method.
Data has collected by using two tools: achievement test and a questionnaire for measuring the attitudes towards Blend
... Show MoreThis work investigates generating of pure phase Faujasite-type zeolite Y at the ranges chosen for this study via a static aging step in the absence of seeds synthesis. Nano-sized crystals may result when LUDOX AS-40 is used as a silica source for gel composition of range 6 and the crystallization step may be conducted for a period of 4 to 19 hr at 100 ⁰C. Moreover, large-crystals with high crystallinity pure phase Y zeolite can be obtained at hereinabove conditions but when hydrous sodium metasilicate is used as a silica source. The other selected ranges also offer pure phase Y zeolite at the same controlled conditions.
The effect of compound machine on wheat "Tamuz cultivar" was studied based on some technical indicators which were tested under three practical speed (PS) of 2.015, 3.143, and 4.216 km.hr-1 and three tillage depth (TD) of 11, 13, and 15cm. The split-split plot arrangement in RCBD with three replications was used. The results showed that the PS of 2.015km.hr-1 was major best than other two speed in all studied conditions, physical properties (SBD and TSP), mechanical parameters (FD, (DP and LAS), and yield and growth parameters (PVI, BY and HI). The TD of 11cm was major effect to the other two levels TD of 13 and TD of 15cm in all studied conditions. All interactions were significant,
This work investigates generating of pure phase Faujasite-type zeolite Y at the ranges chosen for this study via a static aging step in the absence of seeds synthesis. Nano-sized crystals may result when LUDOX AS-40 is used as a silica source for gel composition of range 6 and the crystallization step may be conducted for a period of 4 to 19 hr at 100 ⁰C. Moreover, large-crystals with high crystallinity pure phase Y zeolite can be obtained at hereinabove conditions but when hydrous sodium metasilicate is used as a silica source. The other selected ranges also offer pure phase Y zeolite at the same controlled conditions.