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.
Baqubah city has grown extremely rapidly. The rate of growth exceeds the growth of services that must grow side by side with the growth of population. There are natural features that affect the growth of Baqubah city such as Dieyala river, Alssariya river, in addition to agricultural areas .All these natural features affect the growth of Baqubah city in the running form being seen . In this research the remote sensing and geographic information system (GIS) techniques are used for monitoring urban expansion and forecasting the probable axes to the growth of the city, and found that the probability of Baqubah growth to east is preferred due to Baqubah growth to the east would never interfere with natural features. Also in this res
... Show MoreAbstract: Tin oxide thin films were deposited by direct current (DC) reactive sputtering at gas pressures of 0.015 mbar – 0.15 mbar. The crystalline structure and surface morphology of the prepared SnO2 films were introduced by X-ray diffraction (XRD) and atomic force microscopy (AFM). These films showed preferred orientation in the (110) plane. Due to AFM micrographs, the grain size increased non-uniformly as the working gas pressure increased.
The study aims to clarify the impact of growth in the industrial sector on economic growth in the Iraqi economics according to the methodology of Kaldor for (2017-2030) , taking into consideration the effect of the accumulation of capital in the calculation of growth rates in the economy through productivity estimate of Total Factor Productivity (TFP) to growth in the economy, which is why the study assumes a formula to comply with the laws of Kaldor growth models developed requirements. This study is the most important to find out the development of the laws of Kaldor among Arabic studies, especially the first and third, so that the relationship between the growth of industrial production and economic growth as represented
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In this paper, we present new algorithm for the solution of the nonlinear high order multi-point boundary value problem with suitable multi boundary conditions. The algorithm is based on the semi-analytic technique and the solutions are calculated in the form of a rapid convergent series. It is observed that the method gives more realistic series solution that converges very rapidly in physical problems. Illustrative examples are provided to demonstrate the efficiency and simplicity of the proposed method in solving this type of multi- point boundary value problems.
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The removal of cadmium ions from simulated groundwater by zeolite permeable reactive barrier was investigated. Batch tests have been performed to characterize the equilibrium sorption properties of the zeolite in cadmium-containing aqueous solutions. Many operating parameters such as contact time, initial pH of solution, initial concentration, resin dosage and agitation speed were investigated. The best values of these parameters that will achieved removal efficiency of cadmium (=99.5%) were 60 min, 6.5, 50 mg/L, 0.25 g/100 ml and 270 rpm respectively. A 1D explicit finite difference model has been developed to describe pollutant transport within a groundwater taking the pollutant sorption on the permeable reactive barrier (PRB), which i
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In this research is estimated the function of reliability dynamic of multi state systems and their compounds and for three types of systems (serial, parallel, 2-out-of-3) and about two states (Failure and repair) depending on calculating the structur function allow to describing the behavior of
In this time, most researchers toward about preparation of compounds according to green chemistry. This research describes the preparation of 2-fluoro-5-(substituted benzylideneamino) benzonitrile under reflux and microwave methods. Six azomethine compounds (B1-6) were synthesized by two methods under reflux and assisted microwave with the comparison between the two methods. Reflux method was prepared of azomethine (B1-6) by reaction of 5-amino-2-fluorobenzonitrile with some aldehyde derivatives with (50–100) mL of absolute ethanol and some quantity of GAA and time is limited between (2–5) hours with a yield between (60–70) percent with recrystallization for appropriate solvents. But the microwave-assisted method was synthesized of co
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