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 research aims to identify the most important difficulties facing the scientific research in the technical university in the financial, organizational and administrative according to the quality standards according to the paragraphs studied in the questionnaire questionnaire prepared for this purpose, including the research community on the Central Technical University, which includes several technical colleges and technical institutes were selected A sample of the researchers in the Institute of Technical Management where the number of training was 78 teachers took a random sample of researchers amounted to 40% of the questionnaire, and after the collection and classification of data were used statistical means, including the mean ar
... Show Moreإنّ التّأمّل في الدّراسات الأدبيّة النّقديّة الحديثة الّتي تنظر إلى النّصّ أنّه لوحة تتشكّل من مجموعة تداخلات نصّيّة سابقة للنصّ المُنتج أو مُعاصرة له، تدفع القارئ إلى الغوص في أعماق النّصوص وتحليلها والكشف عن الآليّات والإجراءات الّتي اعتمدت في إنتاجه، وإظهار الجماليّات الفنّيّة التي شكلت في مُجملها كائنا حيّا يُعبّر عن حالات إنسانيّة مُستمرة الحدوث رغم تقادم الأزمان.
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... Show MoreThe compounds 3-[4̄-(4˭-methoxybenzoyloxy) benzylideneamino]-2-thioxo-imidazolidine-4-one(3)aand 4-(1-(5-oxo- 2-thioxoimidazolidin-1-ylimino)ethyl)phenyl acetate(3)b were prepared from the reaction of aromatic aldehyde or ketone(1)a,bwith thiosemicarbazide to give aryl thiosemicarbazones(2)a,b ,followed by cyclization with ethylchloroacetate in the presence of fused sodium acetate. Treatment the compounds(3)a,bwith 4- hydroxybenzenediazoniumchloride yielded the correspondings4-((4-((4-hydroxyphenyl)diazenyl)-5-oxo-2- thioxoimidazolidin-1-ylimino)methyl)phenyl 4-methoxybenzoate(4)aand4-(1-(4-((4-hydroxyphenyl)diazenyl)-5-oxo-2- thioxoimidazolidin-1-ylimino)ethyl)phenyl acetate(4)b.The new 2-thioxo-imidazolidin-4-one with esters (5-7)a,b sy
... Show MoreThe new bidentate ligand 2-amino-5-phenyl-1,3,4-oxadiazole (Apods) was prepared by the reaction of benzaldehyde semicarbazone with bromine and sodium acetate in acetic acid gave. The prepared ligand was identified by Microelemental Analysis, FT.IR, UV-Vis and 1HNMR spectroscopic techniqes. Treatment of the prepared ligand with the following selected metal ions (MnII, CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio, yielded a series of complexes of the general formula [M(L)2Cl2].The prepared complexes were characterized using flame atomic absorption, (C.H.N)Analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by Mohr metho
... Show MoreNew Fe(II),Co(II),Ni(II),Cu(II) and Zn(II) Schiff base complexes which have the molar ratio 2:1 metal to ligand of the general formula [M2( L) X4] (where L=bis(2-methyl furfuraldene)-4-4`-methylene bis(cyclo-hexylamine) ) were prepared by the reaction of the metal salts with the ligand of Schiff base derived from the condensation of 2:1 molar ratio of 2-acetyl furan and 4-4`-methylene bis (cyclohexylamine). The complexes were characterized by elemental analysis using atomic absorption spectrophotometer ,molar conductance measurements, infrared, electronic spectra,and magnetic susceptibility measurement. These studies revealed binuclear omplexes. The metal(II) ion in these complexes have four coordination sites giving the most ex
... Show MoreFive derivatives of thiadiazole were prepared with aldehydes and alkyl halides, compoundA: 2-amino-5-thiol-1,3,4- thiadiazole, compound B :2-(o-hydroxybenzylidine)amino-5-thiol-1,3,4-thiadiazole, compoundC: 2(2-butan-lidine)amino-5-thiol-1,3,4-thiadiazole, compound E: 2- amino-5-(2-Propanylthio)-1,3,4-thiadiazol) and compound F:2(o-chlorobenzylamino)-5-(2-propanyl thio)-1,3,4 thiadiazol. All prepared compounds were diagnosed by (IR) and (UV) Spectroscopy. All of those compounds were screened for their anti-microbial activity in vitro. The results show that most of the compounds A, B, C exhibited moderate to good activity against Gram-positive bacteria and the same compound exhibit low to moderate activity on most gram-negative bacte
... Show MoreThe data presented in this paper are related to the research article entitled “Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)” (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2 ) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2- [1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal (II) coordination compounds, [M(L2 )2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks wh
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