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 logistic regression model is one of the nonlinear models that aims at obtaining highly efficient capabilities, It also the researcher an idea of the effect of the explanatory variable on the binary response variable. &nb
... Show MoreThis study was carried out to measure the percentage of heavy metals pollution in the water of the Diyala river and to measure the percentage of contamination of these elements in the leafy vegetables grown on both sides of the Diyala river, which are irrigated by the contaminated river water (celery, radish, lepidium, green onions, beta vulgaris subsp, and malva). Laboratory analysis was achieved to measure the ratio of heavy element contamination (Pb, Fe, Ni, Cd, Zn and Cr) using flame atomic absorption spectrophotometer during the summer months of July and August for the year 2017. The study showed that the elements of zinc, chromium, nickel and cadmium were high concentrations and exceeded. The maximum concentration of these
... Show MoreAbstract This research deals with the Al-Tossy contribution Islamic government and explain the directions of early shiaa political thoughts and knowing the opinions of Al-Shakh Al- Tossy in the Islamic Government
The current research aims to test the relationship of the impact of sustainable leadership as an independent variable in organizational happiness as a dependent variable, in the departments and divisions of the Tourism Authority, to come up with a set of recommendations that contribute to raising the level of organizational happiness in the authority. And based on the importance of the research topic in the General Authority, and the prominent role that this body plays in society, the researcher adopted the descriptive and analytical approach in carrying out this research, by collecting data from the departments and divisions staff of (160) respondents in an exclusively comprehensive
... Show MoreIn this work, the precursor [2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino)acetic acid] was synthesised from 4-aminoantipyrine and glyoxylic acid, this precursor has been used in the synthesis of new multidentate ligand [2-((E)-3-(2-hydroxyphenylimino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino)acetic acid][H2L] type (N2O2). The ligand was refluxed in ethanol with metal ions [VO(II), Mn(II), Co(II) and Ni(II)] salts to give complexes of general molecular formula:[M(H2L)2(X)(Y)].B, where: M=VO(II), X=0, Y=OSO3-2, B=2H2O; M=Mn(II),Co(II) ,X=Cl, Y=Cl, B=0; M=Ni(II), X=H2O, Y=Cl, B=Cl. These complexes were characterised by atomic absorpition(A.A), F.T-I.R., (U.V-Vis)spectroscopies (1H,13C NMR for ligand only), alon
... Show MoreThe issue of the other in the graphic design and specifically the advertising constitutes a cognitive study of the structure of the intellectual expansion in the cognitive and intellectual creative systems because of the implicit and declared embodiment it provides within the mechanisms of reading in the advertising design that appeared according to the other and through the embodiment of the textualism, the difference and the binary opposites is nothing but a reaction to the design thought and what constitutes of the manifestations of the other in advertising design. Based on the above, we review this study (Manifestations of the Other in Graphic Design) to clarify the topic through four chapters. The first chapter included the research
... Show MoreThis research aims to address the most recent international standard in the field of insurance contracts, the International Financial Reporting Standard (IFRS17) and the theoretical framework of the standard in addition to the most important characteristics of the standard (IFRS17), as well as to identify the paragraphs of the modern standard, with the challenges its application in general and the use of the approach (inputs - operations - outputs) to present the challenges of its application in the Iraqi environment and specifically in the environment of Iraqi insurance sector companies (government), the research is based on the main premise that the identification of the requirements for the application of the International Fin
... Show MoreAbstract The dissemination of knowledge is no longer confined to schools and universities, not even books. For nearly two centuries, the media have become prominent in disseminating knowledge and culture, in its public and particularly political aspects. After the development of the media from newspapers and magazines to the visual media, their role has increased from the dissemination of abstract information and abstract knowledge towards the process of forming new knowledge through what it publishes and broadcasts from different programs such as drama, news and talk shows. The impact of the media has changed the overall community awareness. Half a century ago the media was not so powerful and widespread. The evolution of the 1990s made
... Show MoreThe mechanical function of the heart is governed by the contractile properties of the cells, the mechanical stiffness of the muscle and connective tissue, and pressure and volume loading conditions on the organ. Although ventricular pressures and volumes are available for assessing the global pumping performance of the heart, the distribution of stress and strain that characterize regional ventricular function and change in cell biology must be known. The mechanics of the equatorial region of the left, ventricle was modeled by a thick-walled cylinder. The tangential (circumferential) stress, radial stress and longitudinal stress in the wall of the heart have been calculated. There are also significant torsional shear in the wall during b
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