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 research aims to achieve defining the concept of environmental quality and associated costs. Studying the impact of environmental quality costs on the performance of economic units. Measuring the relationship between environmental quality and environmental performance of the units. Where the research problem is represented in the weak awareness of some economic units of the importance of environmental quality costs and their impact on evaluating environmental performance, and this leads to neglecting environmental considerations and not improving environmental performance effectively, which negatively affects the en
... Show MoreConventional flexible pavements are released to different types of failure in the initial phases of their service life due to high traffic density, high speeds, heavy loads, and harsh climates. To eliminate pavement damage and failure early, the present search investigates the impact of adding glass, steel, and basalt fibers in the asphalt mixtures. Also, the study evaluates these materials characteristics compared to the mixtures without fibers. The Marshall test and tensile strength ratio test (TSR) were utilized to evaluate the asphalt mixture's performance. A set of specimens were produced by incorporating glass fiber (GF), steel fiber (SF), and basalt fiber (BF) at (0.10%, 0.15%, 0.20%), (0.25%, 0.35%, 0.45%), and (0.15%, 0.35%
... Show MoreThe professional skepticism is one of the fundamental concepts necessary for practicing the audit profession, without which the auditor can not reach a reasonable assurance as to the correctness of the evidence and the information obtained by the auditing department. The auditor's possession of the characteristics of professional skepticism and his practice of professional skepticism during the audit process lead to an increase The quality of audit and thus raise the confidence of the financial community in the audit profession again after the exposure of several crises led to the loss of financial society confidence in the audit profession.
The aim of the study is to measure the impact of professional sk
... Show MoreThis paper is illustrates the sufficient conditions of the uniformly asymptotically stable and the bounded of the zero solution of fifth order nonlinear differential equation with a variable delay τ(t)
The present studies are focused on the modification of the properties of epoxy resin with different additives namely aluminum, copper by preparing of composites systems with percentage (20%, 40% and 50%) of the above additives. The experimental results show that the D.C of conductivity on wt% filler content at ( 293-413 ) K electrical conductivity of all above composites increased with temperature for composites with filler contact and find the excellent electrical conductivity of copper and lie between (2.6*10-10 - 2.1*10-10)?.cm . The activation energy of the electrical conductivity is determined and found to decrease with increasing the filler concentration.
The aim of study is to identify the histological changes in ovaries of the albino mice exposed to silver nanoparticles. Sixty adult females were collected and exposures by 4000 p.p.m. and 50-150 nm in size, Females were divided into 3treated groups. The concentration dosage was (1, 1.5 and 2) p.p.m. of silver nanoparticles for 7, 14 and 21 days as exposure periods as well as control group which treated by normal saline. Treated groups appeared different histopathological changes, it is depending on the concentration of silver nanoparticles and the period of exposure. These changes were included congestion in the blood vessels, hemorrhage, hyaline degeneration, fatty degeneration, pyknosis, necrosis as well as fusion of cells in follicula
... Show MorePortland cement is considered the most involved product in environmental pollution. It is responsible for about 10% of global CO2 emissions [1]. Limestone dust is a by-product of limestone plants and it is produced in thousands of tons annually as waste material. To fulfill sustainability requirements, concrete production is recommended to reduce Portland cement usage with the use of alternative or waste materials. The production of sustainable high strength concrete by using nanomaterials is one of the aims of this study. Limestone dust in 12, 16, and 20% by weight of cement replaced cement in this study. The study was divided into two parts: the first was devoted to the investigation of the best percentage of replacement of waste
... Show MoreThe digital communication of a product of communication and information revolution. It is characterized by accurate and comprehensive in its services and its effects, which brought changes in the structure of many communities and their organizational structures. They have significant impacts on the social systems and social relations, especially in the Arab societies, which are the focus of the globalized Western media, for many reasons: economical, political , cultural and social.
According to this perception, the Arab identity has become in an encounter with big challenges by the globalized media of trade and the media, which aims to achieve greater profits because of identity and its importance to the communities. This occurs par
Background: The aim of this study was to evaluate the expression of ?broblast growth factor-2 and Heparanase in oral squamous cell carcinoma, and to correlate the two studied marker with each other and with clinicopathologicalfinding including grade, stage. Methods: Sections of 30 formalin-fixed paraffin embedded blocks specimens of oral squamous cell carcinoma were immunostained to assess the expression of ?broblast growth factor-2 and Heparanse in oral squamous cell carcinoma cases. Results: The expression of fibroblast growth factor-2 and Heparanase were positive in all oral squamous cell carcinoma cases (100%). The positive expression of fibroblast growth factor-2 was significantly correlated with tumor site (p=0.016),and clinical pres
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