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.
In light of the developments and intense competition that the world has witnessed, the need to search for a sustainable and continuous competitive advantage for economic units has emerged, as the economic units must not lose sight of their interest in the activities they perform to achieve that advantage, and it can be said that the goal of the research is to identify the theoretical dimensions of the green value chain represented by: (Green research and development, green design, green manufacturing, green marketing, green services) and the dimensions of the sustainable competitive advantage represented by (quality, creativity, innovation, cost, response to the customer), as well as identifyi
... Show MoreThe importance of this research comes from the possibility of achieving positive interaction between accounting and tax through the interest in setting accounting standards and adapting them to local tax legislation, as the adoption of the application of the international standard (IAS 12) for income taxes helps to measure and determine the base for income tax and may lead to an increase in the tax outcome. Through the reliance of enterprises on many accounting bases, and that the tax administration in Iraq depends on the element of personal judgment in determining the tax base, which leads to lack of objectivity in determining the tax outcome, as the impact of the accounting standard (IAS 12) on the tax base and tax outcome is one of th
... Show MoreThis study explains the effect of non-thermal (cold) plasma on wound of diabetic rats by (FE-DBD) system, 3cm probe diameter is used. The output power was ranged from (12-20) W. The effect of non-thermal plasma on wounds of a diabetic was observed with different exposure durations (20,30) sec., the plasma exposure duration decreases the sugar level in blood and the diameter of the wound. These results indicate the cold plasma can be used to enhance the insulin level (i.e., blood sugar) and wounds treatment.
Brucella melitensis isolates were obtained from human infections , and milk which obtained from aborted sheep at Mosul city vicinity . One isolate from each source was used in carrying out this study. Brucella liquid culture was added to sheep milk at 2.5 % for treatments . To first treatment 2 % of yoghurt starter ( Lactobacillus delbrueckii subsp. bulgaricus and Streptococcus salivarius subsp. thermophilus ( 1: 1 ) ) . Second treatment was carried out without addition of yoghurt starter but the pH was lowered using lactic acid in pattern similar to first treatment . Third treatment was similar to the first treatment but contained buffer to alleviate the reduction in pH , which reduced to 6.1 in comparison to 4.9 of the first treatment .
... Show More
In the present work, pulsed laser deposition (PLD) technique was applied to a pellet of Chromium Oxide (99.999% pure) with 2.5 cm diameter and 3 mm thickness at a pressure of 5 Tons using a Hydraulic piston. The films were deposited using Nd: YAG laser λ= (4664) nm at 600 mJ and 400 number of shot on a glass substrate, The thickness of the film was (107 nm). Structural and morphological analysis showed that the films started to crystallize at annealing temperature greater than 400 oC. Absorbance and transmittance spectra were recorded in the wavelength range (300-
4400) nm before and after annealing. The effects of annealing temperature on absorption coefficient, refractive index, extinction coefficient, real and imaginary parts of d
(2)
Ondansetron hydrochloride (ONH) is a very bitter, potent antiemetic drug used for the treatment and/or prophylaxis of chemotherapy or radiotherapy or postoperative induced emesis. The objective of this study is to formulate and evaluate of taste masked fast dissolving tablet (FDTs) of ONH to increase patient compliance.
ONH taste masked granules were prepared by solid dispersion technique using Eudragit E100 polymer as an inert carrier. Solvent evaporation and fusion melting methods were used for such preparation.
Completely taste masking with zero release of drug in phosphate buffer pH 6.8was obtained from granules prepared by solvent evaporation method using drug: polymer ratio of 1:2, from which four formulas pas
... Show More
(4)
Oil well drilling fluid rheology, lubricity, swelling, and fluid loss control are all critical factors to take into account before beginning the hole's construction. Drilling fluids can be made smoother, more cost-effective, and more efficient by investigating and evaluating the effects of various nanoparticles including aluminum oxide (Al2O3) and iron oxide (Fe2O3) on their performance. A drilling fluid's performance can be assessed by comparing its baseline characteristics to those of nanoparticle (NPs) enhanced fluids. It was found that the drilling mud contained NPs in concentrations of 0,0.25, 0. 5, 0.75 and 1 g. According to the results, when drilling fluid was used without NPs, the coeff
... Show More
(1)
(15)
(12)
The pollution producing from textile industries effluents is growing since the years, due to at discharged lots of it in water without treatment. The resulting effluent is colourful, highly toxic, and poses a significant environmental hazard. This problem can be solved by using enzymic biological treatment, where the Congo red dye was used with concentrations (100,200,300,500) mg /L, pH values (3,4,5,6,7,8), and variable temperatures (25,35,45)°C, the best removal of Congo red (CR) dye under optimum conditions for degradation was at concentration of 100 mg/L, at (pH 6, 25 °C) with efficiency of 99.85 % using the peroxidase enzyme extracted from red radish plant, while the removal percentage decreased when increase dye concentration
... Show More