Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
The effect of different Ti additions on the microstructure of Al-Ti alloy prepared by powder metallurgy was investigated. A certain amount of Ti (10wt%, 15wt%, and 20wt%) were added to aluminium and the tests like microhardness, density, scanning electron microscope (SEM), optical microscope (OM) and X-Ray Diffraction (XRD) were conducted to determine the influence of different Ti additives on the Al-Ti alloy properties and microstructure. The results show that the grains of α-Al changed from large grains to roughly spherical and then to small rounded grains with increasing Ti content, the micro-hardness of the alloy increases with increasing Ti, and XRD results confirm the formation of TiAl3 intermetallic co
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In this study, six square reinforced concrete flat plates with dimensions of (1500×1500×100) mm were tested under a concentrated load applied on a column located at the center of the slabs. One of these slabs was the control specimen, whereas, in the others, steel angles (steel collars) were used, fixed at the connection region between the slab and the column to investigate the effect of the presence of these collars on punching shear strength. Five thicknesses were used (4, 5, 6, 8, 10mm) with constant legs of angles (75×75) mm of the steel collars to investigate the effects on the punching shear resistance with respect to the control slab. The results of the experimental study show that the punching shear resistance increased b
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Non-alcoholic fatty liver disease (NAFLD) has become one of the most common chronic liver diseases worldwide, which characterized by steatosis, inflammation, and fibrosis. The aim of this designed study is to evaluate the ability of guggulsterone to prevent high fat diet induced steatohepatitis in mice. Five groups of male mice were selected and treated as the following: group I, mice had free access to standard commercial diet and considered as control group, group II, mice were fed a specially formulated high-fat diet for 12 weeks to induce non-alcoholic liver disease, while groups III, IV and V the mice were administered high fat diet containing guggulsterone at 500, 1000 and 2000 ppm concentration respectively for 12 weeks. Maintaini
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Modification of gas chromatographic technique for the separation and determination of methyl ethoy silane compounds which were synthesized by the addition of absolute ethanol to methyl chlorosilane compounds have been elaborated experimentally. The addition of absolute dry ethanol to methyl chlorosilane compounds in the presence of a dry stream of nitrogen gas led to sweep out the liberated HCl gas. This method was found to be the suitable method for the preparation of methyl ethoxy silane compounds. The optimum parameter selected after careful and precise studies was between 20 – 30 ml \ min to carrieir gas flow rate, while applied temperatures of detector and injection part were 250 Â
... Show MoreThis paper presents the study and analysis, analytically and numerical of circular cylindrical shell pipe model, under variable loads, transmit fluid at the high velocity state (fresh water). The analytical analysis depended on the energy observation principle (Hamilton Principle), where divided all energy in the model to three parts , strain energy, kinetic energy and transmitted energy between flow and solid (kinetic to potential energy). Also derive all important equations for this state and approach to final equation of motion, free and force vibration also derived. the relations between the displacement of model function of velocity of flow, length of model, pipe thickness, density of flowed with location coordinate x-axis and angle
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The specifications of lubricating oil are fundamentally the final product of materials that have been added for producing the desired properties. In this research, spherical nanoparticles copper oxide (CuO) and titanium oxides (TiO2) are added to SAE 15W40 engine oil to study the thermal conductivity, stability, viscosity of nano-lubricants, which are prepared at different concentrations of 0.1%, 0.2%, 0.5%, and 1% by weight, and also their pour point, and flash point as five quality parameters. The obtained results show that CuO nanoparticles in all cases, give the best functionality and effect on engine oil with respect to TiO2. With 0.1 wt. % concentration, the thermal conductivity of CuO/oil and TiO2/
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Antibiotics resistant bacteria have become a global problem as a result of the unprogrammed use of antibiotics, resulting in bacterial strains resistant to many antibiotics, or to all available antibiotics. Plants are a good source of primary and secondary metabolites that have a major role in reducing silver nitrate to silver nanoparticles (AgNPs). The production of these nanoparticles were carried out by using aqueous extract of Carthamus oxycantha M.Bieb. This can be verified by color change of the reaction solution from yellow to dark brown because of the excitation of the surface plasmon resonance. AgNPs were characterized by UV-Vis spectroscopy, where they recorded the peak at 420 nm. Fourier Transformation-infrared (FTIR)
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The current research aims to identify the multiple intelligences in the fourth students’ acquisition of the literary processes of Arabic grammar and to identify the differences in multiple intelligence according to gender (males - females). The study was determined for students of the fourth literary preparatory Al-Hakim Preparatory (for males) and Rabat Preparatory (for females) of the Second Karkh Education Directorate, topics from the Arabic grammar subject (past tense, present tense, imperative, subject, and object) for the first semester of the academic year 2019-2020. The results showed that there were no statistically significant differences at the significance level (0.05) between the average scores of the students who were tau
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