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.
In this work, the relationship between the ionospheric parameters (Maximum Usable Frequency (MUF), Lowest Usable Frequency (LUF) and Optimum working Frequency (OWF)) has been studied for the ionosphere layer over the Iraqi zone. The capital Baghdad (44.42oE, 33.32oN) has been selected to represent the transmitter station and many other cities that spread over Iraqi region have represented as receiver stations. The REC533 communication model considered as one of the modern radio broadcasting version of ITU has been used to calculate the LUF parameter, while the MUF and OWF ionospheric parameters have been generated using ASAPS international communication model which represents one of the most advanced and accurate HF sky wave prop
... Show MoreIn this work, the relationship between the ionospheric parameters (Maximum Usable Frequency (MUF), Lowest Usable Frequency (LUF) and Optimum working Frequency (OWF)) has been studied for the ionosphere layer over the Iraqi zone. The capital Baghdad (44.42oE, 33.32oN) has been selected to represent the transmitter station and many other cities that spread over Iraqi region have represented as receiver stations. The REC533 communication model considered as one of the modern radio broadcasting version of ITU has been used to calculate the LUF parameter, while the MUF and OWF ionospheric parameters have been generated using ASAPS international communication model which represents one of the most advanced and
... Show MoreThis study calculated the surface roughness length (Zo), zero-displacement length (Zd) and height of the roughness elements (ZH) using GIS applications. The practical benefit of this study is to classify the development of Baghdad, choose the appropriate places for installing wind turbines, improve urban planning, find rates of turbulence, pollution and others. The surface roughness length (Zo) of Baghdad city was estimated based on the data of the wind speed obtained from an automatic weather station installed at Al-Mustansiriyah University, the data of the satellite images digital elevation model (DEM), and the digital surface model (DSM), utilizing Remote Sensing Techniques. The study area w
... Show MoreThe conjunctive ''and'' and its Arabic counterpart ''و'' are discourse markers that express certain meanings and presuppose the presence of other elements in discourse. They are indispensable aids to both the text writers and readers. The present study aims to show that such cohesive ties help the writer to organize his main argument and communicate his ideas vividly and smoothly. They also serve as explicit signals that help readers unfold text and follow its threads as realized in the progression of context. The researcher has utilized the Quirk Model of Semantic Implication for data analysis. A total of 42 (22 for English and 20 for Arabic) political texts selected from different elite newspapers in both Arabic and English for the analy
... Show MoreIn this research, annealed nanostructured ZnO catalyst water putrefaction system was built using sun light and different wavelength lasers as stimulating light sources to enhance photocatalytic degradation activity of methylene blue (MB) dye as a model based on interfacial charges transfer. The structural, crystallite size, morphological, particle size, optical properties and degradation ability of annealed nanostructured ZnO were characterized by X-Ray Diffraction (XRD), Atomic Force Microscopy (AFM) and UV-VIS Spectrometer, respectively. XRD results demonstrated a pure crystalline hexagonal wurtzite with crystalline size equal to 23 nm. From AFM results, the average particle size was 79.25nm. All MB samples and MB with annealed nanostr
... Show MoreIn this paper, series of new complexes of Manganese(II), Cobalt(II), Nickel (II) Cupper(II) Zinc(II), Cadmium(II) and Mercury (II) are prepared from the new ligand [2-(3-benzoylthioureido)-3-(-4- hydroxyphenyl) propanoic acid (BHP) derived from tyrosine and benzoylisothiocyanate .Chemical structures are obtained from their 1 H, 13CNMR spectra (for BHP), elemental microanalyses, molar conductance, FTIR, UV–Vis, magnetic susceptibility in addition to TGA/DTG and DSC analysis, the suggested geometry for all complexes was tetrahedral. The biological activity of BHP and its complexes has been extensively studied against two bacterial species Staphylococcus aurous (G+) and Escherichia coli (G-) by agar-well diffusion technique, where Mn(II), Co
... Show MoreIn this work, we synthesized thirteen compounds of 1-(2-furoyl)thiourea derivatives 1-13 by conversion of 2-furoyl chloride to 2-furoyl isothiocyanate by reacting it with potassium thiocyanate in dry acetone in a quite short reflux time then, in the same pot, different of (primary and secondary amines) were added individually to achieve thiourea derivatives. The products were characterized spectroscopically using (FT-IR, 1H NMR and 13C NMR) techniques. Some of them were evaluated as antioxidant agents using DPPH radical scavenging method, and all were examined theoretically as enzyme inhibitors against Bacillus pasteurii urease (pdb id: 4ubp) and by studying molecular docking using Autodock (4.2.6) software.
Complexes of 1-phenyl-3-(2(-5-(phenyl amino)-1,3,4-thiadiazole-2-yl)phenyl) thiourea have been prepared and characteizedby elemental analysis, Ff-[R, and u.v./ visible spectra moreover,determination of metal content M%o by flame atomic absorptionspectroscopy, molar conductance in DMSO solution and magneticmoments (peffl.The result showed that the ligand (L) was coordinated to Mn+2, Ni+2,Ct+2,2n+2,Cd+2, and Hg+2 ions through the nitrogen atoms and sulpheratoms.From the result obtained, rhe following general formula [MLCl2] hasbeen given for the prepared complexes with an octahedral geometryaround the metal ions for all complexes.where M= Mn+2, Ni+2, cu+2, zn+2, cd+2, and Hg+2 l= l-phenyl-3-(2-(5-(phenyl amino
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