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Influence of the variation in the Hubbard parameter (<i>U</i>) on activation energies of CeO<sub>2</sub>-catalysed reactions
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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.

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Publication Date
Mon Aug 19 2024
Journal Name
Chalcogenide Letters
Influence of copper on zinc oxide films and solar cell performance
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Copper doped Zinc oxide and (n-ZnO / p-Si and n-ZnO: Cu / p-Si) thin films thru thickness (400±20) nm were deposited by thermal evaporation technique onto two substrates. The influence of different Cu percentages (1%,3% and 5%) on ZnO thin film besides hetero junction (ZnO / Si) characteristics were investigated, with X-ray diffractions examination supports ZnO films were poly crystal then hexagonal structural per crystallite size increase from (22.34 to 28.09) nm with increasing Cu ratio. The optical properties display exceptional optically absorptive for 5% Cu dopant with reduced for optically gaps since 3.1 toward 2.7 eV. Hall Effect measurements presented with all films prepared pure and doped have n-types conductive, with a ma

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Publication Date
Wed Jun 24 2020
Journal Name
Systematic Reviews In Pharmacy
Studies on the Photostability of Polystyrene Films with New Metals Complex of 1, 2, 4-triazole-3-thione Derivate
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The new complexes including Cu(II), Co(II), Ni(II), Pt(IV), and Pd(II) metals with 4,4'-(((1E,1'E)-1,4-phenylenebis(methaneylylidene))bis(azaneylylidene))bis(5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thione) have been synthesized of utilizing us polystyrene (PS) photostability. The supplement (0,5 w / v%) was for the production of polystyrene ( PS) in the form of tetrahydrofuran (THF). Polystyrene films were exposing irradiation (250 – 380 nm) absorption light intensity of 6.02 x 10-9 ein dm-3 s-1 at room temperature, through the changes that occur to each of viscosity average molecular weight (Mv), main chain scission (S), degree of polymerization (DPn), weight loss %, hydroxyl index (lOH), carbonyl index (ICo) determined the photo stabiliz

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Publication Date
Mon Apr 01 2013
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
The Construction of (k, 3)-Arcs in PG (2, 9) by Using Geometrical Method
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In this work, we construct projectively distinct (k,3)-arcs in the projective plane PG(2,9) by applying a geometrical method. The cubic curves have been been constructed by using the general equation of the cubic. We found that there are complete (13,3)-arcs, complete (15,3)-arcs and we found that the only (16,3)-arcs lead to maximum completeness

Publication Date
Wed Jan 01 2020
Journal Name
Annals Of Tropical Medicine And Public Health
The extent of UMOD gene polymorphism and its level in type 2 diabetes patients
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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Interdisciplinary Mathematics
On maps of Γ -period 2 on prime Γ- near-rings
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We present the concept of maps Γ- periodi2 on Γ -near-ring S. Our main goal is to research and explore the presence and mapping traits such as h Γ –hom anti-Γ –hom, Γ –α-derivations of Γ -periodi2 on Γ- near-rings.

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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Seasonal variation and correlation between the physical, chemical and microbiological parameters of Nile water in selected area in Egypt (Case study): physical, chemical and microbiological parameters of Nile water
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Fresh water resources in terms of water quality is a crucial issue worldwide. In Egypt, the Nile River is the main source of fresh water in the country and monitoring its water quality is a major task on governments and research levels. In the present case study, the physical, chemical and algal distribution in Nile River was monitored over two seasons (winter and summer) in 2019. The aims of the study were to check the seasonal variation among the different water parameters and also to check the correlations between those parameters. Water samples were collected from the Nile in Cairo governorate in EGYPT. The different physiochemical and microbiological properties in water samples were assessed. The studied parameters were included: te

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Publication Date
Sun Mar 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Simulation of five methods for parameter estimation and functionExponential distribution reliability
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The estimation process is one of the pillars of the statistical inference process as well as the hypothesis test, and the assessment is based on the collection of information and conclusions about the teacher or the community's teachers on the basis of the result
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Publication Date
Fri May 01 2015
Journal Name
2015 Ieee Congress On Evolutionary Computation (cec)
Differential evolution with adaptive repository of strategies and parameter control schemes
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A new Differential Evolution (ARDE) algorithm is introduced that automatically adapt a repository of DE strategies and parameters adaptation schemes of the mutation factor and the crossover rate to avoid the problems of stagnation and make DE responds to a wide range of function characteristics at different stages of the evolution. ARDE algorithm makes use of JADE strategy and the MDE_pBX parameters adaptive schemes as frameworks. Then a new adaptive procedure called adaptive repository (AR) has been developed to select the appropriate combinations of the JADE strategies and the parameter control schemes of the MDE_pBX to generate the next population based on their fitness values. Experimental results have been presented to confirm the reli

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Publication Date
Sun Jan 01 2023
Journal Name
The Egyptian Journal Of Hospital Medicine
Effect of Radioactive Iodine Therapy on Interleukin-2 (IL-2), IL-17 and Physiological Parameters in Iraqi Patients with Graves’ Disease
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Publication Date
Wed Jul 01 2026
Journal Name
Journal Of Nanostructures
Activation of Flint Clay Surface and Study of its Adsorption Efficiency for Methyl Orange Dye
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This article presents an improvement in the properties of environmentally friendly, inexpensive, and readily available surfaces for use in addressing a significant environmental problem: pollution from dyes generated by various industrial processes. The surface of Iraqi flint clay was acidically activated and used to adsorb methyl orange dye from its aqueous solutions. The clay surface was characterized before and after acid activation using several techniques, including Fourier transform infrared spectroscopy, X-ray diffraction spectroscopy, X-ray disperse energy spectroscopy, and field-emission scanning electron microscopy. The adsorption of methyl orange dye using flint clay before and after activation was performed in batch system under

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