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.
Rutting is mainly referring to pavement permanent deformation, it is a major problem for flexible pavement and it is a complicated process and highly observed along with many segments of asphalt pavement in Iraq. The occurrence of this defect is related to several variables such as elevated temperatures and high wheel loads. Studying effective methods to reduce rutting distress is of great significance for providing a safe and along-life road. The asphalt mixture used to be modified by adding different types of additives. The addition of additives typically excesses stiffness, improves temperature susceptibility, and reduces moisture sensitivity. For this work, steel fibres have been used for modifying asphalt mixture as they incorp
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Inundation floodingmap aimedto find outearly warningsto avoidenvironmental damageandhumanin terms of theheight ofthe wave ofwater, speed time arrival, effects of inundation sideanddepth of the water/ distanceand reduce the impact of the flood wave after obtaining the process of collapse of the dam in the lower part of the river to the dam area. The study has been using a numerical model one-dimensional depends on the development of equations (Saint-Venant) so that parts of the river, any river channel main banks of the right and left treated as separate parts, that’s the difference in the characteristics of the hydraulic and engineering, along the line of the flow will take into account in each section of the sections and flow in the riv
... Show MoreBackground: Bacterial DNA released upon bacterial autolysis or killed by antibiotics, hence, many inflammatogenic reactions will be established leading to serious tissue damage. Aim: the present work aimed to elucidate the histopathological changes caused by prokaryotic (bacterial) DNA and eukaryotic (candidal) DNA. Materials and methods: twenty one Staphylococcus aureus and 36 Candida albicans isolates were isolated from UTI patients. Viable cells and DNA of the highest antibiotic sensitive isolates were injected, intraurethraly, in mice. Results were evaluated via histopathological examination. Results: Mildest reactions were obtained from mice challenged with viable C. albicans compared with those challenged with viable S. aureus. Dos
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Due to the rapid advancement of technology and the technology of things, modern industries start to need a highprecision equipment and surface finishing, so many finishing processes began to develop. One of the modern processes is Magnetic Abrasive Finishing (MAF), which is a high-precision process for internal and external finishing under the influence of a magnetic field of abrasive particles. Boron Carbide (B4C) ceramics was tested by mixing it with iron (Fe) and produced abrasive particles to reduce the intensity of scraping on the surface, reduce the economic cost and achieve a high finishing addition to remove the edges at the same time. The material selected for the samples was mild steel (ASTM E415) under (Quantity of Abrasives, Mac
... Show MoreExtracorporeal Shock Wave Lithotripsy (ESWL) is the most commonplace remedy for kidney stone. Shock waves from outside the body frame are centered at a kidney stone inflicting the stone to fragment. The success of the (ESWL) treatment is based on some variables such as age, sex, stone quantity stone period and so on. Thus, the prediction the success of remedy by this method is so important for professionals to make a decision to continue using (ESWL) or tousing another remedy technique. In this study, a prediction system for (ESWL) treatment by used three techniques of mixing classifiers, which is Product Rule (PR), Neural Network (NN) and the proposed classifier called Nested Combined Classi
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The impact of a proposal for the curriculum dictated by some of the barriers to the development of motor skillsA. M. D. Huda Ibrahim RezoukiM. M. Susan Salim DawoodIs the childhood of the most important and most fertile stage of basic education because of their significant impact in building a base on which the stated origin of sound in the early stages older age because the baby at this stage be very vulnerability to environmental factors different surroundings in which to leave their mark on his life in the stages of life other.The Gymnastics of sports long-term training, which begins between the ages very early relative to the rest of other games to reach the stage of the tournament from the age of 13-17 years almost to the women, this a
... Show MoreThe study included adding antimony oxide to mixtures of coating metal surfaces (Enameling), after it was selected ceramic materials used in the coating metal pieces of the type of steel and cast iron in two layers. The first is called a ground coat and the second is a cover coat.
Ceramic materials layer for ground coat have been melted down in
platinum crucible at a temperature of 1200oC to prepare the glass
mixture (Frit). It was coated on metals at a temperature of 780oC for
two minutes, while the second layer was prepared glass mixture
(Frit) at a temperature of 1200oC, but was coated at a temperature of
760oC for two minutes.
Underwent tests crystalline state of powders (Frits) and enameled samples using X-ray di
An experiment was conducted in pots under field conditions during fall seasons of 2017 and 2018. This study aimed to improve a weak growth of seedlings under salt stress in sorghum. Three factors were studied. 1st factor was three cultivars (Inqath, Rabeh, and Buhoth70). 2nd factor was seed priming (primed and unprimed seed). Seed were primed by soaking for 12 hours in a solution containing 300 + 70 mg L−1 of gibberellic (GA3) and salicylic (SA) acids, respectively. 3rd factor was irrigation with saline water (6, 9 and 12 dS m−1) resulting from dissolving sodium chloride in distilled water in addition to control treatment (distilled water). Randomized complete block design was used with four replications. In both seasons: the results sh
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