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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 Apr 01 2022
Journal Name
International Journal Of Nanoscience
Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

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Publication Date
Thu Oct 15 2020
Journal Name
International Journal Of Energy Research
Mixed-ligand complexes of ampicillin derived Schiffbase ligand and Nicotinamide: Synthesis, physico-chemical studies, DFT calculation, antibacterial study and molecular docking analysis
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A novel series of mixed-ligand complexes of the type, [ML 1 (L 2 ) 3 ]Cl x [M = Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiffbase (HL 1 ) as main ligand, nicotinamide (L 2 ) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL 1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR, 1 H-NMR, 13 C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiffbase ligand, HL 1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxy- gen atom

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Publication Date
Mon Feb 13 2023
Journal Name
Journal Of Educational And Psychological Researches
The Reality of Using Electronic Applications in Teaching Language Skills to People with Mild Intellectual Disability from the Mothers’ Perspective
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Abstract

This study aims to identify the reality of using electronic applications in teaching language skills to people with mild intellectual disabilities from the mothers’ perspective. A descriptive approach was used. The electronic questionnaires were administered to the study sample, 122 responses were received from mothers of the students with mild intellectual disability in Hafer Al-Baten schools. The response average rate was 94%. The results showed that there are statistically significant differences that are related to the variant of monthly income as for the barriers to using electronic applications in such schools, whereas there were no differences regarding the variant of monthly income regarding t

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Publication Date
Wed May 10 2017
Journal Name
Journal Of The College Of Languages
Difficulties of rendering both “imra’a” امرأة and “zawj” زوج in the Glorious Qur’an into English
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Women are considered important characters and subjects of discussion in the Glorious Qur‟an. Some are portrayed in a positive light while others are condemned . Most women in the Glorious Qur‟an are represented as either the mothers or wives of certain leaders and prophets. But the lexical items “Imra‟a” شاحِا and “zawj” طٚص occur in the Glorious Qur‟an with different meanings depending on the context where they occur. Translation of the Glorious Qur'an has always been a problematic and difficult issue. Since the Glorious Qur'an is regarded as miraculous and inimitable (i'jaz al-Qur'an), Muslims argue that the Qur'anic text should not be separated from its true form to another different form keeping the A

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Publication Date
Wed May 10 2017
Journal Name
Journal Of The College Of Languages (jcl)
Difficulties of Rendering Both “Imra’a” امرأة and “Zawj” زوج in the Glorious Qur’an into English
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Women are considered important characters and subjects of discussion in the Glorious  Qur’an. Some are portrayed in a positive light while others are condemned . Most women in the Glorious Qur’an are represented as either the mothers or wives of certain leaders and prophets. But the lexical items “Imra’a” امراة and “zawj” زوج occur in the Glorious Qur’an with different meanings depending on the context where they occur.

     Translation of the Glorious Qur'an has always been a problematic and difficult issue. Since the Glorious Qur'an is regarded as miraculous and inimitable (i'jaz al-Qur'an), Muslims argue that the Qur'anic text should not be separated from its

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Multiplicity of Accounting Concepts and it’s Impact on Thinking and Practical Applications
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Accounting profession has been survived for long time and expected to survive in future, with out basing on theory in the field of practical practice . But there are numerous problems which emerge from the practical practice, their solution needs to be based on generally accepted accounting theory. The results of the researches in this field since the beginning of the last century unfolded the difficulty of formulating theory in accounting , but possible to formulate several accounting

مجلة العلوم الاقتصادية والإدارية

المجلد 18

العدد 69

الصفحات  318-  332  

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Publication Date
Wed Jun 01 2022
Journal Name
Eurasian Chemical Communications
Characterization and synthesis of some new Schiff bases and their potential applications
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In this present work, [4,4`-(biphenyl-4,4`-diylbis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene)bis(2-methoxyphenl)(A1),4,4`-(biphenyl-4,4`-diylbis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene)diphenol(A2),1,1`-(biphenyl-4,4`-diylbis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene) dinaphthalen-2-ol (A3)]C.S was prepared in 3.5% NaCl. Corrosion prevention at (293-323) K has been studied by using electrochemical measurements. It shows that the utilized inhibitors are of mixed type based on the polarization curves. The results indicated that the inhibition efficiency changes were used with a change according to the functional groups on the benzene ring and through the electrochemical technique. Temperature increases with corrosion current

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Publication Date
Mon Mar 07 2022
Journal Name
Book
Insights into developing curricula in mass communication departments and colleges in public and private universities
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Technology developed at very rapid paces in the last decade of the twentieth century and what followed, especially communication technology, as the World Wide Web appeared in the mid-nineties of the last century, Facebook in 2004 and 2006, the mobile phone, 1993, 1994, and social networking sites. The other. These technological developments have had an impact on societies, whether among individuals in one country or among different peoples. The citizen in any part of the world has become a journalist who practices the work of a specialized or professional journalist, even if he does not know how to read and write, or has a low level of education, as he can now transmit events from wherever he is to the world, through his personal page, or v

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Publication Date
Sun Feb 10 2019
Journal Name
Iraqi Journal Of Physics
Preparation of TiO2 nanorods by Sol–Gel template method and measured its photo- catalytic activity for degradation of methyl orange
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Titanium dioxide nanorods have been prepared by sol-gel template
method. The structural and surface morphology of the TiO2 nanorods was
investigated by X-ray diffraction (XRD) and atomic force microscopy
(AFM), it was found that the nanorods produced were anatase TiO2 phase.
The photocatalytic activity of the TiO2 nanorods was evaluated by the
photo degradation of methyl orange (MO). The relatively higher
degradation efficiency for MO (D%=78.2) was obtained after 6h of exposed
to UV irradiation.

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Publication Date
Tue Jan 10 2012
Journal Name
Journal Arts Of Thiqar
Translating English Body Part Idioms into Arabic Idiomatic Equivalences
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