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.
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Arzı Kanber/Kamber hikayesi Anadolu, Rumeli, Azerbaycan, Türkmenistan ve Irak gibi Türk dünyasının birçok yerinde birden fazla varyantı bulunan, çok sevilen ve yaygın olarak anlatılan aşk ve dramatik maceralı bir halk hikayesidir. Türk halk hikayelerinin en popüler olanlarından biri sayılan Arzı Kanber/Kamber hikayesi, Anadolu'nun birçok yöresinde bilinmesine rağmen Irak Türkmenleri arasında daha çok sevildiği ve yaygın olarak anlatıldığı tespit edilen birden fazla varyantından da görülebilir. Irak Türkmenleri arasında günümüze kadar hikayenin iki varyantı tespit edilmi
... Show MoreMixed ligands reaction of [2-[(3-hydroxyphenyl)diazinyl]-1,2-benzothiazol-3(2H)-one-1,1-dioxide] (H2L, primary ligand) and bipyridyl (secondary ligand) with salts of Cr(III), Mn(II), Fe(III), Co(II) and Ni(II) was performed. A series of air-stable complexes with distinctive octahedral moieties was created by equal molar ratio (1:1:1). The formation of these compounds was verified using detecting analysis techniques incorporating mass spectra, which validated the achieved geometries. Fourier transform infrared (FTIR) analysis demonstrated how the ligands (H2L and bipyridyl) are chelated as tridentate (ONO) and bidentate (NN) groups, respectively and the coordination with the metal ions. Thermal decomposition studies using pyrolysis (
... Show MoreAutorías: Muwafaq Obayes Khudhair, Sanaa Rabeea Abed, Hayder Talib Jasim. Localización: Revista iberoamericana de psicología del ejercicio y el deporte. Nº. 1, 2023. Artículo de Revista en Dialnet.
A new Schiff base ligand [L] [3-methyl-9,10 phenyl -6,7 dihydro-5,8 –dioxo-1,2 diazo –cyclo dodecu 2,11-diene ,4-one ] and its complexes with (Co(II), Ni(II), Cu (II), Zn(II) and Cd(II)) were synthesis.This ligand was prepared in three steps, in the first step a solution of salicyladehyed in methanol reacted under refluxed with hydrazine monohydrate to give an (intermediate compound 1) which reacted in the second step with sodium pyruvate to give an (intermediate compound 2) which gave the ligand [L] in the three step when it reacted with 1,2- dichloro ethane.The complexes were synthesized by direct reaction of the corresponding metal chloride with the ligand. The ligand and complexes were characterized by spectroscopic methods [IR, UV-
... Show MoreThe current study was to examine the reliability and effectiveness of using most abundant, inexpensive waste in the form of scrap raw zero valent aluminum ZVAI and zero valent iron ZVI for the capture, retard, and removal of one of the most serious and hazardous heavy metals cadmium dissolved in water. Batch tests were conducted to examine contact time (0-250) min, sorbent dose (0.25-1 g ZVAI/100 mL and 2-8 g ZVI/100 mL), initial pH (3-6), pollutant concentration of 50mg/L initially, and speed of agitation (0-250) rpm . Maximum contaminant removal efficiency corresponding to (90 %) for cadmium at 250 min contact time, 1g ZVAI/ 6g ZVI sorbent mass ratio, pH 5.5, pollutant concentration of 50 mg/L initially, and 250 rpm agitation speed wer
... Show MoreA field experiment was carried out in the fields of the Field Crops Department - Faculty of Agricultural Engineering Sciences. The study included five inbred lines (ZM43W (ZE), ZM60, ZM49W3E, ZM19, CDCN5), given numbers 1, 2, 3, 4 and 5) to study the hybrid vigor and both general and special combing ability (GCA, SCA) of the half diallel mating method, for the spring and fall seasons (2016). The genetic analysis shows that all crosses gave a positive hybrid vigor for grain yield per unit area at the two population densities. the highest value is 116.20% for cross (3´5 )at low density, and 89.22% for cross( 1´4 )at high density. The hybrid vigor for all crosses is positive at two densities for dry matter yield, crop growth rate an
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