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
Heritage represents the center around which poets revolve around and take advantage of its inexhaustible specific, and the connotations that this heritage holds of various values, values and ideas, and the poet Bashar bin Bard from prominent poets who were inspired by that heritage and the culture of the first Abbasid era and whoever and others was worthy of studying and tracking his potentials and capabilities Creativity is based on the inspiration of the legacy of his predecessors, and the development of this legacy and renewal in it. The research methodology required its division into two topics, the first topic, a description of the beauty of women, a description of wine, while the second topic is a description
... Show MoreTrends in the teaching of Spanish in terms of diatopic variables have had a significant change around the world, thanks to the evolution of technology, teaching approaches, processes and methods, pan-Hispanic policies and the reason why a person studies this language, which has caught the attention of linguistic researchers who teach Spanish around the world. Hence, the objective of this research is to show the scientific production regarding opinion trends in the teaching-learning processes of diatopic variables in the Ele classroom indexed in Scielo, Dialnet plus, Redalyc.org, Dialnet. unirioja .es, Researchgate.net, and Google Scholar, Thematic analysis was used to analyze the opinions of linguistic researchers. Of the 6 articles analyze
... Show MoreThis research attempts to evaluate the role of the information system by highlighting its importance in providing date and information to the tax administration the process of tax accounting for those who are subject to income tax whether they are individuals or companies where the effective information system provides accurate and reliable information in a timely manner.
At the theoretical part of the research, the research approaches the problem of the research represented in that whether the information system, applied in the General Commission for Taxes, is capable of achieving its role in reducing the phenomenon of tax evasion. The existence of a set of things which in the Commission may lead to increase tax evasion by taxpa
... Show MoreThere are certain dates in the history of nations that have their effects on them ,and the 25th of January 2011 is considered one of them in the history of the state of Egypt .Since this date Egypt has passed through many events that led to changes in the political life and its actors . New rolls has arisen for actors that didn't take part in the political life before so clearly ,like the military establishment which started to practice more prominent political roll, till it became the most important actor in the political life of Egypt .This establishment tried to institutionalize its roll through constitutional means ,considering that controlling the authority is the only alternative to safeguard the state which we are trying to study
... Show MoreGalway Kinnell (1927-) is considered as one of the most important contemporary American poets who brought about a drastic change in the American poetry of the nineteen sixties. Kinnell's poetry is characterized by being simple in style and deep in content. Poetry for him is a means through which he perceives the inner levels of consciousness in an attempt to comprehend the depths of the American self. Therefore, he writes narrative poems in which the emphasis is not on the rhetorical effects, but on the inner transformations through which the poet goes.
"The Bear" (1968) is typical of Kinnell's introspective poetry. It takes the form of a journey in which the rituals of hunting are used allegorically to embody the state of the sp
... Show MoreThis article discusses the change of values in urban family, because of various communication media and modern technologies as one of the most important factors affecting the changing family values in urban areas, this means becoming part of urban life. And focuses on the family in urban areas, for the privacy of the social, economic, demographic and cultural help to this effect, and because cities are the most friction and interaction with modern technologies.
Atenolol was used with ammonium molybdate to prove the efficiency, reliability and repeatability of the long distance chasing photometer (NAG-ADF-300-2) using continuous flow injection analysis. The method is based on reaction between atenolol and ammonium molybdate in an aqueous medium to obtain a dark brown precipitate. Optimum parameters was studied to increase the sensitivity for developed method. A linear range for calibration graph was 0.1-3.5 mmol/L for cell A and 0.3-3.5 mmol/L for cell B, and LOD 133.1680 ng/100 µL and 532.6720 ng/100 µL for cell A and cell B respectively with correlation coefficient (r) 0.9910 for cell A and 0.9901 for cell B, RSD% was lower than 1%, (n=8) for the determination of ate
... Show MoreThe study was planned to evaluate the effect of adding Guanidinoacetic acid in some characteristics of the sperm of the rams. This study was conducted in the animal field of the Animal Production Department / Faculty of Agricultural Engineering Sciences / University of Baghdad, for the period from 5/8/2018 to 28/2/2019. In this experiment, 3 rams were used at the age of 2-2.5 years and weighed 50-54 kg. The semen was collected early in the morning and once a week and the semen was pooled to remove the individual differences. The treatments were divided: GAA-free control group, treatment T1 (0.05 mg / 100 ml GAA), T2 treatment (0.1 mg / 100 ml GAA) and T3 treatment (0.2 mg / 100 ml GAA). The results of the study showed a significant decrease
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The research aims to determine the nature of the Iraqi market in terms of banking financial stability and the extent impact of the operational efficiency on it, Accordingly, chosen 15 relational banks were chosen as an intentional sample that could represent the Iraqi banking system for the period 2010-2020. The operational efficiency variable was measured according to the data envelope model, and banking financial stability used CAMELS model which includes five indicators (capital adequacy, asset quality, management quality, profitability, and liquidity), so for testing the research hypotheses used the random regression model by adopting the S
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