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.
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 acetyl
... Show More
(9)
(8)
Thin films of pure yttrium oxide (Y2O3) and doped with cerium oxide (CeO2) were prepared by the chemical spray pyrolysis(CSP)method. The structural, optical and electrical properties of the prepared films were investigated. The analysis of X-ray diffraction (XRD) thin films revealed that the undoped and doped Y2O3 were amorphous with a broad hump around 27o and narrow humps around 48o and 62o for all samples. Except for the Y2O3:6wt.%CeO2 thin film, all had signal preferential orientation along the (100) plane at 2θ=12.71o which belongs to CeO2, Field emission scanning electron mic
... Show More
(6)
(3)
The nuclear pre-equilibrium emission spectra have been studied and calculated using the exciton model with different reactions and incident energiesfor the target nuclei: . The secondary emissioncomponent has been inserted to the final emission spectrum and its effectshave been studied for only reactions with primary nucleons emission because the restrictions introduced by primary clusters emission reactions. It revealed a big contributioninenhancing the calculated energy spectra atincident energies more than
(12)
(12)
(12)
Abstract- Plasma parameters in a planar dc-sputtering discharge in argon were measured by cylindrical electrostatic probe (Langmuir probe).Electron density, electron temperature, floating potential, and space potential were monitored as a function of working discharge pressure. Electrostatic probe and supporting circuit were described and used to plot the current – voltage characteristics. Plasma properties were inferred from the current-voltage characteristics of a single probe positioned at the inter-cathode space. Typical values are in the range of (10-16 -10-17) m-3 and (2.93 – 5.3) eV for the electron density and the electron temperature respectively.
Numerical simulations have been carried out on the solar chimney power plant systems. This paper gives the flow field analysis for a solar chimney power generation project located in Baghdad. The continuity, Naver-stockes, energy and radiation transfer equations have been solved and carried out by Fluent software. The governing equations are solved for incompressible, 3-D, steady state, turbulent is approximated by a standard k - model with Boussiuesq approximation to study and evaluate the performance of solar chimney power plant in Baghdad city of Iraq. The different geometric parameters of project are assumed such as collector diameter and chimney height at different working conditions of solar radiation intensity (300,450,600,750
... Show More
(3)
The aim of this paper is to design fast neural networks to approximate periodic functions, that is, design a fully connected networks contains links between all nodes in adjacent layers which can speed up the approximation times, reduce approximation failures, and increase possibility of obtaining the globally optimal approximation. We training suggested network by Levenberg-Marquardt training algorithm then speeding suggested networks by choosing most activation function (transfer function) which having a very fast convergence rate for reasonable size networks. In all algorithms, the gradient of the performance function (energy function) is used to determine how to
... Show More
|
The influence of acid activation of a mixture of illite, kaolinite, and chlorite clays collected from the area of Zorbatiya (east of Iraq) on the adsorption of methyl violet 6B (MV6B) as a cationic dye was studied. The activation was carried out by using 0.25M HCl and 0.25M . Raw and acid-activated clays were analyzed by atomic force microscopy (AFM), scanning electron microscopy (SEM), and X-ray diffraction (XRD).
Batch adsorption method was used to study the adsorption of MV6B onto the raw and acid activated clays. The impacts of different factors on the adsorption process were studied, such as clay weight, agitation time, starting MV6B concentration, temperature, ionic strength, and solution pH. The adsorption process was desc
... Show More
(4)
(2)