Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.
Liquefied petroleum gas (LPG), Natural gas (NG) and hydrogen were all used to operate spark ignition internal combustion engine Ricardo E6. A comparison of CO emissions emitted from each case, with emissions emitted from engine fueled with gasoline as a fuel is conducted.
The study was accomplished when engine operated at HUCR for gasoline n(8:1), was compared with its operation at HUCR for each fuel. Compression ratio, equivalence ratio and spark timing were studied at constant speed 1500 rpm.
CO concentrations were little at lean ratios; it appeared to be effected a little with equivalence ratio in this side, at rich side its values became higher, and it appeared to be effected by equivalence ratio highly, the results s
... Show MoreThe absorption spectrum for three types of metal ions in different concentrations has been studying experimentally and theoretically. The examination model is by Gaius model in order to find the best fitting curve and the equation controlled with this behavior. The three metal ions are (Copper chloride Cu+2, Iron chloride Fe+3, and Cobalt chloride Co+2) with different concentrations (10-4, 10-5, 10-6, 10-7) gm/m3. The spectroscopic study included UV-visible and fluorescence spectrum for all different concentrations sample. The results refer to several peaks that appear from the absorption spectrum in the high concentration of all metal ions solution.
... Show MoreThis paper aims to study the effects of the long term solar activity on the critical frequencies of ionospheric F1 layer over Baghdad city, during the solar cycle 22, within (1988- 1995). It is found that the critical frequency of this layer is closely related to the sunspots number during the years of the solar cycle 22, at a middle latitude region of the world. The study discussed the effect of sunspot numbers and solar events on the electron densities of F1 layer, which is the most important ionospheric parameter.
This research aims to know the effect of adopting IFRS 9 on the relevance of the value of the accounting information of the companies in the Iraqi Stock Exchange. Researchers relied on analyzing the financial statements of 10 listed companies for years 2016 – 2019. Researchers used the Ohlson price model to test the relationship between accounting information and value relevance. The research indicated that there is a significant relationship between the adoption of IFRS 9 and the relevance of the value of the earnings and the book value, but the earnings information is more relevance than the book value information, it is due to the interest of investors in the income statement in making investment decisions.
The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S =
... Show MoreThis research includes the preparation of a new azo 2-((2-(1H-indol-2- yl)ethyl)diazinyl)-5-aminophenol, in which the diazonium salt of 2(1H– Indole–3yl)- ethylamine reacts with a compound 3-aminophenol, and complexes have been prepared with the ions of Ni (II), Pd(II), Pt(IV), and Au(III). The characteristics of compounds include F.A.A, (C. H .N and O), 1H & 13C-NMR, IR, LC-Mass , UV-Vis spectral, DSC/TGA curve, the measurements of magnetic, and molar conductance. Each complex has an amount of [1:1] [M:L] and does not contain electrolytes. Based on the obtained results, molecular structural and geometry have been octahedral geometry suggest of Pt(IV) complex and tetrahedral of Ni (II)complex, the square planar of both Pd(II) and Au(III
... Show More2-amino-4-(4-chloro phenyl)-1,3-thiazole (1) was synthesized by refluxing thiourea with para-chloro phenacyl bromide in absolute methanol. The condensation of amine compound (1) with phenylisothiocyanate in the presence of pyridine will produce 1-(4-(4-chlorophenyl)thiazol-2-yl)-3-phenylthiourea(2), which is upon treatment with 2,4 dinitrophenyl hydrazine by conventional method, afforded 1- ( 4 - ( 4 – chlorophenyl ) thiazol – 2 – yl ) – 3 - phenylhydrazonamide,N' - ( 2 , 4 -dinitrophenyl) ,(3).The characterization of the titled compounds were performed utilizing FTIR spectroscopy, 1HNMR and CHNS elemental analysis, and by me
... Show MoreThe electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The methodology employed was Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV for x=1-5 ,respectively. These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were compared with experimental measurements, specificall
... Show MoreThe objective of this study is to examine the properties of Bayes estimators of the shape parameter of the Power Function Distribution (PFD-I), by using two different prior distributions for the parameter θ and different loss functions that were compared with the maximum likelihood estimators. In many practical applications, we may have two different prior information about the prior distribution for the shape parameter of the Power Function Distribution, which influences the parameter estimation. So, we used two different kinds of conjugate priors of shape parameter θ of the <
... Show MoreIn this research, the kinetic studies of four isoenzymes of Asprtate aminotransferase, which partially purified from the urine of chronic renal failure patients were carried out .The four isoenzymes were obeyed Michaelis-Menton's equation and the optimum concentration of their substrate (Aspartic acid) was (166.5x10-3) mole/liter,and their Km values were determined. Four isoenzymesI,II,III,IV have shown an optimum pH at 7.4.The four isoenzymes obeyed Arrhenius equation up to 37º C and their Ea and Q10 constants were determined .