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.
We demonstrate a behavior of laser pulse grows through fiber laser inside and output cavity with a soliton fiber laser based on the multi-wall carbon nanotube saturable absorber (SA), we investigate the effects of a saturable absorber parameter on the mode-locking of a realistic Erbium fiber ring laser. Generalized nonlinear Schrodinger equation including the nonlinear effects as gain dispersion, second anomalous group velocity dispersion (GVD), self phase modulation (SPM), and two photon absorption used to describe pulse evolution. An analytical method has been used to understand and to quantify the role of the SA parameter on the propagation dynamics of pulse laser. We compute the chirp, power, width and phase of the soliton for range
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Nowadays nanoparticles are used in many fields of life all over the world, and there are numerous ways to obtain them: chemical, physical and biological processes. In recent times, the biological method for the synthesis of nanoparticles associated with using plant extract is widely spread. Optimal conditions for synthesis of silver nanoparticles using aqueous seeds extract of Myristica fragrance were highlighted in this research, such as type of plant extract, weight of extracted plant material, volume ratio of plant extract to AgNO3 and temperature of reaction. The study proved that the optimal status for AgNPs synthesis by using 10 g of M. fragrance seeds powder were added to 100 mL boiled distilled water, then homogenized and filt
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This study aims to prepare Cadmium Sulphide (CdS) thin films using thermal Chemical Spray Pyrolysis (CSP) on glass of different temperatures substrate from cadmium nitrate solution. Constant thickness was (430 ± 20 nm) and the effect of substrate temperature on the optical properties of prepared thin films.
Optical properties have been studied from transmittance and absorbance spectral within wavelengths range (360 - 900 nm). The results show that all the prepared films have a direct electron transitions and optical energy gap between (2.31-2.44 eV). They also show that the transmittance and optical energy gap of films prepared from nitrate solution increase with increasing of substrate temperature, then transmittance start do
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Three cohesionless free flowing materials of different density were mixed in an air fluidized bed to study the mixing process by calculating performance of mixing index according to Rose equation (1959) and to study the effect of four variables (air velocity, mixing time, particle size of trace component and concentration of trace component) on the mixing index and as well as on mixing performance. It was found that mixing index increases with increasing the air velocity, mixing time and concentration of trace component until the optimum value. Mixing index depends on the magnitude of difference in particle size The first set of experiments (salt then sand then cast iron) give higher mixing index and better performance of mixing than the
... Show MoreHigh performance self-consolidating concrete HP-SCC is one of the most complex types of concrete which have the capacity to consolidated under its own weight, have excellent homogeneity and high durability. This study aims to focus on the possibility of using industrial by-products like Silica fumes SF in the preparation of HP-SCC enhanced with discrete steel fibers (DSF) and monofilament polypropylene fibers (PPF). From experimental results, it was found that using DSF with volume fraction of 0.50 %; a highly improvements were gained in the mechanical properties of HP-SCC. The compressive strength, splitting tensile strength, flexural strength and elastic modulus improved about 65.7 %, 70.5 %, 41.7 % and 80.3 % at 28 days age, respectively
... Show MoreThe paper reports the influence of the thickness on the some optical properties of Fe2O3 thin films,which were prepared by chemical Spray pyrolysis technique on glass substrate heated to 400˚c.The thickness of thin films (250,280,350)nm were measured by using weighting method. The optical properties include the absorbance and reflectance spectra,extinction coefficient,and real and imaginary part of the dielectric constant.The result showed that the optical constant(k,εr,εi)decreased with the increase of the thickness.
The aim of this investigation was to study the impact of various reaction parameters on wastewater taken from Al-Wathba water treatment plant on Tigris River in south of Baghdad, Iraq with sodium hypochlorite solution. The parameters studied were sodium hypochlorite dose, contact time, initial fecal coliform bacteria concentration, temperature, and pH. In a batch reactor, different concentrations of sodium hypochlorite solution were used to disinfect 1L of water. The amount of hypochlorite ions in disinfected water was measured using an Iodimetry test for different reaction times, whereas the Most Probable Number (MPN) test was used to determine the concentration of coliform bacteria. Total Plate Count (TPC) was utilized in this study to
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In this research we prepared CdS thin films by Spray pyrolysis method on a glass substrates and we study its structural , optical , electrical properties .The result of (X-Ray ) diffraction showed that all thin films have a polycrystalline structure , The relation of the transmission as a function of wavelength for the CdS films had been studied , The investigated of direct energy gap of the CdS its value is (2.83 eV). In Hall effect measurement of the CdS we find the charge carriers is p – type and Hall coefficient 1157.33(cm3/c) ,Hall mobility 6.77(cm2/v.s)