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.
The proton-neutron interacting boson model (IBM-2) has been used to make a schematic study of the Ruthenium ( ) isotopes of mass region around with and . For each isotope of the values of the IBM-2 Hamiltonian parameters, which yield an acceptable results for excitation energies in comparison with those of experimental data, have been determined. Fixed values of the effective charges ( ) and of the proton and neutron g factors ( and ) have been chosen for all isotopes under study. The calculated electric quadrupole moments of state, transitions, the magnetic dipole moments transitions and mixing ratios are in reasonable agreement with the experimental data.
... Show MoreThe aim: In this study, we present and evaluate the vest-over-pants technique as a simple way to correct urethrocutaneous fistulas after hypospadias. Materials and methods: Between October 2018 and June 2020, twenty male patients aged 5 to 20 years came to us with post hypospadias repair fistula, these patients underwent vest-over-pant repair of their fistula. The size of fistula was ranging between 2.5-5 mm. The distribution of fistula was coronal (3 patients), distal penile (9 patients), midshaft (2 patients) and proximal penile (6 patients). In 14 patients there were single fistula and 6 patients had more than one fistula. Eleven of patients were exposed to a previous failed fistula repair procedure. Results: Six months after the operati
... Show MoreThis paper focus on study the variations of monthly tropospheric NO2 concentrations over three Iraqi cities Baghdad (33.3° N, 44.4° E), Basrah (30.56° N, 47.8° E) and Erbil (36.3° N, 44.06° E). Monthly NO2 retrievals from the Ozone Monitoring Instrument (OMI) onboard Aura satellite during the period from October 2004 to March 2013 have been used. The results show a high monthly and annual NO2 concentrations at Baghdad than Basra and Erbil may be attribute to high densely populations and a high economic activity. During the whole period, Baghdad, Basrah and Erbil were exhibited an average of NO2 (8.1±2.5), (3.7±1.3) and (3.3±1.7) in unit 1015 molecules
... Show MoreA new ligand [N-(4-nitrobenzoylamino)-thioxomethyl] phenylalanine is synthesized by reaction of 4-nitrobenzoyl isothiocyanate with phenylalanine (1:1). It is characterized by micro elemental analysis (C.H.N.S.), FT-IR, (UV-Vis) and 1H and 13CNMR spectra. Some metals ions complexes of this ligand were prepared and characterized by FT-IR, UV-Visible spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From results obtained, the following formula [M(NBA)2] where M2+ = Mn, Co, Ni, Cu, Zn, Pd, Cd and Hg, the proposed molecular structure for these complexes as tetrahedral geometry, except copper and palladium complexes are have square planer geometry.
A new ligand [N-(3-acetylphenylcarbamothioyl)-4-chlorobenzamide] (CAD) was synthesized by reaction of 4-Chlorobenzoyl isothiocyanate with 3-amino acetophenone, The ligand was characterized by elemental micro analysis C.H.N. S., FT-IR, UV-Vis and 1H,13C- NMR spectra, some transition metals complexes of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption, From obtained results the molecular formula of all prepared complexes were [M(CAD)2(H2O)2]Cl2 (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral.
A new ligand [N-(4-nitrobenzoylamino)-thioxomethyl] phenylalanine is synthesized by reaction of 4-nitrobenzoyl isothiocyanate with phenylalanine (1:1). It is characterized by micro elemental analysis (C.H.N.S.), FT-IR, (UV-Vis) and 1H and 13CNMR spectra. Some metals ions complexes of this ligand were prepared and characterized by FT-IR, UV-Visible spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From results obtained, the following formula [M(NBA)2] where M2+ = Mn, Co, Ni, Cu, Zn, Pd, Cd and Hg, the proposed molecular structure for these complexes as tetrahedral geometry, except copper and palladium complexes are have square planer geometry.
Porous silicon (PS) layers were formed on n-type silicon (Si) wafers using Photo- electrochemical Etching technique (PEC) was used to produce porous silicon for n-type with orientation of (111). The effects of current density were investigated at: (10, 20, 30, 40, and50) mA/cm2 with etching time: 10min. X-ray diffraction studies showed distinct variations between the fresh silicon surface and the synthesized porous silicon. The maximum crystal size of Porous Silicon is (33.9nm) and minimum is (2.6nm) The Atomic force microscopy (AFM) analysis and Field Emission Scanning Electron Microscope (FESEM) were used to study the morphology of porous silicon layer. AFM results showed that root mean square (RMS) of roughness and the grain size of p
... Show MoreA new ligand [N-(3-acetylphenylcarbamothioyl)-4-chlorobenzamide] (CAD) was synthesized by reaction of 4-Chlorobenzoyl isothiocyanate with 3-amino acetophenone, The ligand was characterized by elemental micro analysis C.H.N. S., FT-IR, UV-Vis and 1H,13C- NMR spectra, some transition metals complexes of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption, From obtained results the molecular formula of all prepared complexes were [M(CAD)2(H2O)2]Cl2 (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral
Fe, Co and Sb nanopowders were fruitfully prepared by electrical wire explosion method in Double distilled and de-ionized water (DDDW) media. The formation of iron, cobalt and antimony (FeCoSb) alloy nanopowder was monitored by X-ray diffraction. The x-ray diffraction pattern indicates that there are iron, cobalt and antimony peaks. Optical properties of this alloy nanoparticles were characterized by UV-Visible absorption spectra. The absorption peak position is shifted to the lower wavelengths when the current increases. That means the mean size of the nanoparticles controlled by changing the magnitude of the current. The surface morphological analysis is carried out by employing Scanning Electron Microscope (SEM). Particles with varies
... Show MoreThis research involves the synthesis of some sulphanyl benzimidazole derivatives (Ia-c), which were prepared from reaction of 2-mercaptobenzimidazole substituted benzyl halide, and structures were identified by spectral methods[FTIR, 1H-NMR and 13C-NMR].These compounds were investigated as corrosion inhibitors for carbon steel in 1M H2SO4 solution using weight loss, potentiostatic polarization methods; obtained results showed that the sulphanyl benzimidazole derivatives retard both cathodic and anodic reactions in acidic media, by virtue of adsorption on the carbon steel surface. This adsorption obeyed Langmuir’s adsorption isotherm. The inhibition efficiency of (Ia-c) ranging between (65-92) %. By using different Ib derivative conc
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