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.
Background/Aim There is an association between patient general health, socioeconomic status and fracture incidence. Aim of this study was to demonstrate the relation between the socioeconomic and health status and the occurrence of fractures in Al-Kindy Hospital residents. Methods A prospective cross-sectional study was performed by using data collected from fractured patients in Al-Kindy Teaching Hospital / Baghdad Orthopaedics Outpatient Clinic, between 12 December 2021 and 8 March 2022. A hundred patients aged 20 to 75 years were included in this study. The data were collected using a researcher-administered questionnaire, which included items to assess patient's socioeconomic status (accommodations, occupation, income status, level of e
... Show MoreIn this contribution, density functional theory-based calculations have been carried out to assess the electronic, photocatalytic and optical properties of Ce1-xTixO2 system. Ti incorporation leads to a decrease of Ce 4f states and enhancement of Ti 3d states in the bottom of conduction band. Furthermore, it was found that doping ceria with Ti-like transition metals could evidently shift the absorption of pure CeO2 towards higher wavelength range. These findings can provide some new insights for designing CeO2-based photocatalysts with high photocatalytic performance. To the best of our knowledge, this investigation calculates Mullikan’s charge transfer of Ce1-xTixO2 system for the first time. Charge transfer reveals an ionic bond between
... Show MoreSamples of Iraqi bentonitic sediments, representing local montmorillonite brought from Traifawi region near the Syrian border. Mineralogical the samples were characterized as low grade of Ca-smectite, particle size, chemical analysis, XRD, and BET surface area analyses of the samples were carried out to examine the structure of bentonite before and after acid activation. The goal is to prepare a bleaching earth for edible oil production. Iraqi Bentonite was beneficiated and activated by series of physical and chemical steps, using 4N & 6N concentration of hydrochloric acid and at a temperature of 70-80 ° C. Surface area and pore volume of the samples were determined to assess the bleaching power
The numerical response of Chrysoperla mutata MacLachlan was achieved by exposing the larvae of the predators to various densities of dubas nymphs Ommatissus lybicus DeBerg. Survival rate of predators’ larvae and adults emergence increased with increasing consumption . Repriductive response of predator was highly correlated with the amount of food consumed (+0.996).
The genic variation analysis of Pseudomonas aeruginosa after filtering the spurious variation appeared that 222 variable loci out of 5572 loci were detected. The type of variation analysis revealed that single nucleotide polymorphism was highly significant compared with other types of variation due the fact that the genome variation was achieved on the level of microevolution. Moreover, the proportional effect of functional scheme showed that genes responsible for environmental information were the highest comparable to another scheme. The genes of environmental information processing locate on outer membrane and face the defense strategy of the host therefore change in proteins coded by these genes lead to escape the immune system defense
... Show MoreThis research aims to study and reveal the influence of Bauhaus principles in contemporary graphic design. The researcher determined the objective/spatial/temporal limit: Study of the Bauhaus influence in the design of the graphic poster in Germany in 2020. The theoretical framework in the first section dealt with (the emergence and factors of the emergence of the Bauhaus school and its characteristics), while the second topic dealt with (the intellectual, functional and aesthetic data of the Bauhaus School), after which the indicators that resulted from the theoretical framework were produced.
He mentioned four previous studies, one of them was discussed in detail. In the third chapter he defined the methodology, society, and sam
... Show MoreThe main purpose of this investigation is to evaluate the concentrations of six essential metals (Na+, Mg2+, K+, Ca2+, Fe2+ and Zn2+) in saffron and a farm soil using the neutron activation analysis (NAA) as a nuclear spectrometry method. The stratified random sampling method was used here. The NAA results showed the well uptake of Mg2+, K+, Ca2+, Fe2+, and Zn2+ in saffron, which is lower than the toxicity range. Based on the contamination factor and geoaccumulation index, soil contamination levels were determined uncontaminated by Zn, moderately contaminated by Na+ and Fe2+, and strongly contamin
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