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.
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Taguchi experimental design (TED) is applied to find the optimum effectiveness of aqueous Red Pomegranate Peel (RPP) extract as a green inhibitor for the corrosion of mild steel in 2M H3PO4 solution. The Taguchi methodology has been used to study the effects of changing, temperature, RPP concentration and contact period, at three levels. Weight-loss measurements were designed by construction a L9 orthogonal arrangement of experiments. Results of the efficiencies of inhibition were embraced for the signal to noise proportion & investigation of variance (ANOVA). The results were further processed with a MINITAB-17 software package to find the optimal condition
... Show MoreZinc Oxide (ZnO) thin films of different thickness were prepared
on ultrasonically cleaned corning glass substrate, by pulsed laser
deposition technique (PLD) at room temperature. Since most
application of ZnO thin film are certainly related to its optical
properties, so the optical properties of ZnO thin film in the
wavelength range (300-1100) nm were studied, it was observed that
all ZnO films have high transmittance (˃ 80 %) in the wavelength
region (400-1100) nm and it increase as the film thickness increase,
using the optical transmittance to calculate optical energy gap (Eg
opt)
show that (Eg
opt) of a direct allowed transition and its value nearly
constant (~ 3.2 eV) for all film thickness (150
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The research aims to answer the questions that revolve in the mind of mankind about how to create creation, how it existed prior to creation, who created existence, and the characteristics of that presence. The researcher also wanted to show that the culture of Imam Ali (peace be upon him) In the book of Adam, peace be upon him, God has punished Adam (peace be upon him) for not having sinned. Because his wife is the one who fed him the fruit of the tree, and this is contrary to what was stated in the sermon of Imam (peace be upon him) who Z Adam (peace be upon him) is the one who trusted Satan and Gwighth.
We note that the approach of the rhetoric has pointed to the creation of angels and did not refer to
... Show MoreThe geometric morphometric technique was used to study the variables in the shape and size wings of different populations of mosquitoes Culex quinquefasciatus from different Iraqi provinces Babylon, Baghdad and Wasit. The results showed that the average of centroid size were 366, 387.5 and 407.4 Micron in Babylon, Baghdad and Kut, respectively. The statistical analysis showed that there were no significant differences in the average of centroid size of all specimens and they belong to the same species.
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The size and the concentration of the gold nanoparticles (GNPs)
synthesized in double distilled deionized water (DDDW) have been
found to be affected by the laser energy and the number of pulses.
The absorption spectra of the nanoparticles DDDW, and the
surface plasmon resonance (SPR) peaks were measured, and found to
be located between (509 and 524)nm using the UV- Vis
spectrophotometer. SPR calculations, images of transmission
electron microscope, and dynamic light scattering (DLS) method
were used to determine the size of GNPs, which found to be ranged
between (3.5 and 27) nm. The concentrations of GNPs in colloidal
solutions found to be ranged between (37 and 142) ppm, and
measured by atomic absorptio
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Subsurface soil water retention (SWRT) is a recent technology for increasing the crop yield, water use efficiency and then the water productivity with less amount of applied water. The goal of this research was to evaluate the existing of SWRT with the influence of surface and subsurface trickle irrigation on economic water productivity of cucumber crop. Field study was carried out at the Hawr Rajab district of Baghdad governorate from October 1st, to December 31st, 2017. Three experimental treatments were used, treatment plot T1 using SWRT with subsurface trickle irrigation, plot T2 using SWRT with surface trickle irrigation, while plot T3 without using SWRT and using surface tickle irrigation system. The obtained results showed that the e
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Desulfurization of a simulated diesel fuel by different adsorbents was studied in a fixed-bed adsorption process operated at ambient temperature and pressure. Three different adsorption beds were used, commercial activated carbon, Cu-Y zeolite, and layered bed of 15wt% activated carbon followed by Cu-Y zeolite.Initially Y-zeolite was prepared from Iraqi rice husk and then impregnated with copper. In general, the adsorbents tested for total sulfur adsorption capacity at break through followed the order Ac/Cu-Y zeolite>Cu-Y zeolite>Ac. The best adsorbent, Ac/Cu-Y zeolite is capable of producing more than 30 cm3 of simulated diesel fuel per gram of adsorbent with a weighted average content of 5 ppm-S, while Cu-Y zeolite producing of
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