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.
Anew Schiff base (NaHL) has been prepared from the reaction between the salt of amino acid glycine with 2-hydroxy naphthaldehyde. By tridentate Schiff base of (ONO), donors were characterized by using U.V and spectrophotometer techniques. Complexes of Co(II) Ni(II) Cu(II) and Zn(II) ion with the ligand have been prepared, these complexes were identified by infrared, electronic spectral data, elemental analysis, magnetic moments, and molar conductivity measurements. It is concluded from the elemental analysis that all the complexes have (1:2) [metal:ligand] molar ratios, octahedral, with the exception to Zn(II) complex which have (1:1)[metal:ligand] molar ratio.
... Show MoreThis research aims to knowledge of the scope of applying the international specification of which is regarded to occupational health and safety management system (OHSAS 18001) second edition for year 2007 by The AL-Mammon Factory / The General Company For Vegetable Oils Industry in order to diagnosis the gap between specification requirements and reality by using the checklist made based upon the items of the specification, after translating the English copy into Arabic. The results of the research and analysis that occupational health and safety management system in comparison to the specification requirements in all of its main items, which was (%22.26) applied and documented partly, this refer to the existence of great gap (%7
... Show MoreThe reaction of ethylenediamine with [2,4,6-trihydroxyacetophenon] and KOH (Schiff Base) to gives the new tetradentate ligand 2-(1-{2-{1-2,6-Dihydroxy-4-methyl phenyl)ethyliden amino}- ethylimino}-ethyl-benzene- 1,2,5-triol [HCl]. This ligand was reacted with some metal ions (Cu(II), Co(II), Ni(II), Zn(II), and Cd(II)) in methanol with (1:1) metal : ligand ratio to give a series of new complexes of the general formula [M(H4L)], where: M= Cu(11), Co(II), Ni(II), Zn(II), and Cd(II). All compounds were characterized by spectroscopic methods [I.R, U.V.-Vis, C.H.N., analysis H.P.L.C, atomic absorption, magnetic susceptibility, (EI-mass for the ligand)], and microanalysis along with conductivity measurements
... Show MoreIn this study terpolymer resin ) p-ABBF) was prepared by condensation of (p-amino benzoic acid) and (Biuret) with formaldehyde in (1:1:3) mol ratio using hydrolic acid as a reaction medium at 130±2 ℃ .The synthesized terpolymer resin was characterized by elemental analysis , FT-IR and (1H-NMR) spectroscopy. The intrinsic viscosity was determined. The thermal stability of the terpolymer was analyzed by (TGA and DSC).The morphological feature of the (p-ABBF) terpolymer resin was studied by scanning electron microscopy (SEM).Bach equilibrium method was employed to study analytical efficiency of the terpolymer resin towards certain trivalent and divalent metal ions such as (Cu+2,Ni+2, Co+2,Zn+2,Cd+2 and Cr+3( where thes
... Show MoreThe reaction of [Benzoyl hydrazine] with [Diphenyl mono oxime] and Glacial acetic acid was carried out in methanol gave a new tridentate ligand [Benzoic acid (2- hydroxyimino- 1, 2-diphyneylethylidene) - hydrazide]. This ligand was reacted with some metal ions (Fe(II), Co(II), Ni(II), and Cu(II)) in methanol with (1:1) metal : ligand ratio to give a series of new complexes of the general formula [M(L)Cl2.H2O], where M= Fe(11), Co(11), Ni(11) and Cu(11) . All compounds were characterized by spectroscopic methods (I.R, UV-Vis), elemental microanalysis (C.H.N), atomic absorption, magnetic susceptibility, and conductivity measurements. From the obtained data the proposed molecular structures were suggested for the complexes of Fe (II), Co (II)
... Show MoreA 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 present work includes the preparation and characterization of{Co(II) , Ni(II), Pd(II), Fe(III) , Ru(III),Rh(III), Os(III) , Ir(III) , Pt(IV) and VO(IV)}complexes of a new ligand 4-[(1-phenyl-2,3-dimethyl-3-pyrozoline-5-one)azo]-N,N-dimethylanline (PAD). The product (PAD) was isolated,studies and characterized by phsical measurements,i.e., (FT-IR), (UV) Spectroscopy and elemental analysis(C.H.N). The prepared complexes were identified and their structural geometric were suggested in solid state by using flame atomic absorption, elemental analysis(C.H.N), (FT-IR) and (UV-Vis) Spectroscopy, as well as magnetic susceptibility and conductivity measurements . The study of the nature of the complexes formed in( ethanolic solution) following t
... Show MoreThe objective of this study is to test In Vitro the twenty chemical compounds that contains Schiff base or oxazepine, indoline, imidazolo units in concentrations( 50, 100, 150) mg / dl as antifungal activity, against three pathogenic Candida species that occur in humans. We tested one isolates of
) Candida albicans ,Candida glabrata and Candida krusei). All these species affect human health . The study was carried out in the Laboratory of Public Health , directly of health for the period from May 2016 to April 2017 , Candida spp isolates used in this study were collected from patients admitted at some private c
... Show MoreSYNTHESIS, CHARACTERIZATION, STRUCTURAL, THERMAL, POM STUDIES, ANTIMICROBIAL AND DNA CLEAVAGE ACTIVITY OF A NEW SCHIFF BASE-AZO LIGAND AND ITS COMPLEXATION WITH SELECTED METAL IONS