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.
The organizational culture is an effective control mechanism that dictates the behavior of employees and according to their intellectual and social orientations, so it is considered a more powerful way to control employee orientations and determine their management according to organizational rules and regulations, as it was one of the most important factors determining the performance of organizations, while organizational performance is a measure of what the organization has achieved from the objectives of the scheme To ensure that it faces various changes and remains within the global competition, and to reach that it was necessary to identify the most prominent and most important research problems in knowing the extent of com
... Show MoreProcessed and red The Western diet, a modern dietary pattern, typically consists of meat, sugar-filled beverages, candies, chocolates, fried foods, prefabricated meals, refined cereals, conventionally produced animal products, high-fat dairy products, and high-fructose items. The goal of this review is to outline how the Western pattern diet affects gut microbiota and mitochondrial fitness, as well as metabolism, inflammation, and antioxidant status. Cancer, mental health, and cardiovascular health; We offer a thorough analysis of how the westernized diet and related nutrients affect immune cell responses as well as the hygienic costs of the Western diet. A consensus critical evaluation utilizing primary sources, including scientifi
... Show MoreHuman health was and still the most important problem and objective of all most researches. Finding out what causes in the decadence of healthiness of Iraqi population is our tendency in the present work, Uranium causing cancer that is affected by a correlation between age and gender of bladder cancer patients is studied in the present work. Mean of Uranium concentration (Uc) decreased with increasing age for all age group without dependency on gender. While, there is a wide dispersion in Mean Uc excretion between males and females, due to the effect of correlated gender with age, where female Mean Uc is maximum at age 50-69 year (2.355 µg/L), and it's higher than male Mean Uc (2.022 µg/L) in this age stage because of menopause, a
... Show MoreThe present work aimed to make a comparative investigation between three different ionospheric models: IRI-2020, ASAPS and VOACAP. The purpose of the comparative study is to investigate the compatibility of predicting the Maximum Usable Frequency parameter (MUF) over mid-latitude region during the severe geomagnetic storm on 17 March 2015. Three stations distributed in the mid-latitudes were selected for study; these are (Athens (23.50o E, 38.00o N), Jeju (124.53o E, 33.6o N) and Pt. Arguello (239.50o W, 34.80o N). The daily MUF outcomes were calculated using the tested models for the three adopted sites, for a span of five-day (the day of the event and two days preceding and following the event day). The calculated datasets were co
... Show MoreBackground: The most crucial mechanism of genetic variation in N. meningitidis is the slipped strand mispairing, this mechanism generates Phase variation using simple sequence repeat (SSR) and is commonly used by the N. meningitidis to escape the immune system despite its function in eradicating the pathogenic and commensal bacteria. Some of simple sequence repeats (SSRs) that located within the genome works as phase variation while other SSRs have no role in generating phase variation mechanisms. Therefore, Aim: the main goal of the current in silico study was to detect the probability of SSR to enroll with phase variation for the entire N. meningitidis genome. Methods: Different criteria were used to judge SSR as
... Show MoreNanostructured photodetectors have garnered great attention due to their enriched electronic and optical properties. In this work, we aim to fabricate a high-performance CeO2/Si photodetector by growing a CeO2 nanostructure film on a silicon substrate using the pulsed laser deposition (PLD) technique at different laser energy densities. The impact of laser energy density and the number of pulses on the morphological, optical, and electrical properties was studied. Field emission scanning electron microscopy (FESEM) results show that the CeO2 film has a spherical grain morphology with an average grain size ranging from 33 to 54 nm, depending on the laser energy density. The film deposited at various numbers of laser pulses also has spherical
... Show MoreRare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as
... Show MoreRare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as
... Show Moreorganic chmistry