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.
KA Hadi, AH Asma’a, IJONS, 2018 - Cited by 1
Rare 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 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 MoreMost pathological effects of lead on the body are due to ability of lead to bind with important cellular molecules of various tissues and organs leading to formation abnormal molecules and thus to emergence of pathological conditions. To evaluation the risk to the health status of Iraqi workers who work in the batteries industry, expression of three types of calmodulin related genes were examined. Blood samples were collected from worker working in Iraqi industry of batteries (located in Al-Waziriya), then RNAs extraction were done thereby gene expression for Calcium/Calmodulin- dependent protein kinase2 (CaMKK2), C-X-C Chemokine receptor 4 (CXCR4) and mitogen activated protein kinase kinase 6 (MAP2K6) was done for each sample by using RT-q
... Show MoreDue to the remarkable progress in photovoltaic technology, enhancing efficiency and minimized the costs have emerged as global challenges for the solar industry. A crucial aspect of this advancement involves the creation of solar cell antireflection coating, which play a significant role in minimizing sunlight reflection on the cell surface. In this study, we report on the optimization of the characteristics of CeO2 films prepared by pulsed laser deposition through the variation of laser energy density. The deposited CeO2 nanostructure films have been used as an effective antireflection coating (ARC) and light-trapping morphology to improve the efficiency of silicon crystalline solar cell. The film’s thickness increases as laser fluence i
... Show MoreThe enrollment of students in the university represents a new stage in their life that differ from the previous educational stages that student has previously established. It should be noted that students with special needs at the University of Baghdad are not large numbers. It appears that these students have an excel role in their colleges most often, That is, the handicap was not a barrier to their scientific progress, but rather an incentive for them to excel. The most important conclusion reached by the researcher is that the University of Baghdad had no role in caring for people with special needs and caring for them financially, socially, psychologically, healthily and economically, they need to pay attention to them and take care
... Show MoreStaphylococcus haemolyticus is one of the most frequently isolated coagulase-negative staphylococci. The ability to form biofilm is considered as one of the most important virulence factors of coagulase negative staphylococci. There is only limited knowledge of the nature of S. haemolyticus biofilms. This study was aimed at evaluating the ability of S. haemolyticus strains to produce biofilm in the presence of copper oxide nanoparticles (CuONPs). The biological synthesis of nanoparticles is an environmentally friendly approach for large-scale production of nanoparticles. Copper oxide nanoparticles were produced in the current study from the S. haemolyticus viable cell filtrate. UV-visible (UV-Vis) spectroscopy, X-ray diffra
... Show MoreThe state and partial level densities were calculated using the corresponding formulas that are obtained in the frame work of the exciton model with equidistant spacing model (ESM) and non-ESM (NESM). Different corrections have been considered, which are obtained from other nuclear principles or models. These corrections are Pauli Exclusion Principle, surface effect, pairing effect, back shift due to shell effect and bound state effect . They are combined together in a composite formula with the intention to reach the final formula. One-component system at energies less than 100 MeV and mass number range (50-200) is assumed in the present work. It was found that Williams, plus spin formula is the most effective approach to the composite
... Show MoreSemantic segmentation is an exciting research topic in medical image analysis because it aims to detect objects in medical images. In recent years, approaches based on deep learning have shown a more reliable performance than traditional approaches in medical image segmentation. The U-Net network is one of the most successful end-to-end convolutional neural networks (CNNs) presented for medical image segmentation. This paper proposes a multiscale Residual Dilated convolution neural network (MSRD-UNet) based on U-Net. MSRD-UNet replaced the traditional convolution block with a novel deeper block that fuses multi-layer features using dilated and residual convolution. In addition, the squeeze and execution attention mechanism (SE) and the s
... Show More