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An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook
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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 supports for other metals, are frequently ascribed to its strong interactions with the adsorbates and its facile redox cycle. Doping of ceria with transition metals is a common strategy to modify the characteristics and to fine-tune its reactive properties. DFT-derived chemical mechanisms are surveyed and presented in light of pertinent experimental findings. Finally, the effect of surface termination on catalysis by ceria is also highlighted.

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Publication Date
Fri Dec 31 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to b

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Publication Date
Wed Apr 28 2021
Journal Name
Journal Of Engineering
A Ultra-broadband Thin Metamaterial Absorber for Ku and K Bands Applications
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In this paper, a design of the broadband thin metamaterial absorber (MMA) is presented. Compared with the previously reported metamaterial absorbers, the proposed structure provides a wide bandwidth with a compatible overall size. The designed absorber consists of a combination of octagon disk and split octagon resonator to provide a wide bandwidth over the Ku and K bands' frequency range. Cheap FR-4 material is chosen to be a substate of the proposed absorber with 1.6 thicknesses and 6.5×6.5 overall unit cell size. CST Studio Suite was used for the simulation of the proposed absorber. The proposed absorber provides a wide absorption bandwidth of 14.4 GHz over a frequency range of 12.8-27.5 GHz with more than %90 absorp

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Publication Date
Sat Mar 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
D-Sorbitol Production by Catalytic Hydrogenation of D-Glucose
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Publication Date
Sun Jun 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Catalytic Reduction of Nitric Oxide in Automobile Exhaust Gases
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Publication Date
Fri Aug 16 2019
Journal Name
Canadian Journal Of Physics
Influence of the variation in the Hubbard parameter (U) on activation energies of CeO2-catalysed reactions
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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 th

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Publication Date
Wed Apr 09 2025
Journal Name
Journal Of Engineering
Construction of a General-Purpose Infrastructure for Rfid – Based Applications
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Publication Date
Fri Aug 06 2021
Journal Name
Annals Of The Romanian Society For Cell Biology
Versatile Applications of Complexes with Some Lanthanide Elements: A Review
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Cerium (III), Neodymium (III) and Samarium (III) Complexes existent a wide range of implementation that stretch from their play in the medicinal and pharmaceutical area because of their major significant pharmacological characteristic such as antifungal, anti-cancer, anti-bacterial ,anti-human immunodeficiency virus ,antineoplastic, anti-inflammation,inhibition corrosion,in some industrial (polymers, Azo dye).It is likely to open avenuesto research among various disciplines such as physics, electronics, chemistry and materials science by these complexes that contain exquisitely designed organic molecules.This paper reviews the definition, importance and various applications of Cerium (III), Neodymium (III) and Samarium (III) Complexe

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Publication Date
Mon Jun 05 2023
Journal Name
Journal Of Engineering
Construction of a General-Purpose Infrastructure for Rfid – Based Applications
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The aim of advancements in technologies is to increase scientific development and get the overall human satisfaction and comfortability. One of the active research area in recent years that addresses the above mentioned issues, is the integration of radio frequency identification (RFID) technology into network-based systems. Even though, RFID is considered as a promising technology, it has some bleeding points. This paper identifies seven intertwined deficiencies, namely: remote setting, scalability, power saving, remote and concurrent tracking, reusability, automation, and continuity in work. This paper proposes the construction of a general purpose infrastructure for RFID-based applications (IRFID) to tackle these deficiencies. Finally

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Publication Date
Mon Jun 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Simulation of Free Convection from an Inclined Heated Thin Plate in a Square Enclosure
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Simulation of free convection heat transfer in a square enclosure induced by heated thin plate is represented numerically. All  the enclosure walls have constant temperature lower than the plate’s temperature. The flow is assumed to be two-dimensional. The discretized equations were solved stream function, vorticity, and energy equations by finite difference method using explicit technique and Successive Over- Relaxation method. The study was performed for different values of Rayleigh number ranging from 103 to 105 for different angle position of heated thin plate(0°, 45°, 90°). Air was chosen as a working fluid (Pr = 0.71). Aspect ratio of center of plate to the parallel left wall A2

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Publication Date
Tue Sep 04 2007
Journal Name
Nahrainuniversity
MASS TRANSFER OF NAPHTHALENE FROM AN IMMERSED SURFACE TO A SAND-AIR FLUIDIZED BED
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Fluidization process is widely used by a great assortment of industries worldwide and represents a trillion dollar industry [6]. They are currently used in separation, classification, drying and mixing of particles, chemical reactions and regeneration processes; one of these processes is the mass transfer from an immersed surface to a gas fluidized bed

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