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.
Resistance spot welding (RSW) aluminum alloys has a major problem of inconsistent quality from weld to weld, because of the problems of the non-uniform oxide layer. The high resistivity of the oxide causes strong heat released which influence significantly on the electrode lifetime and the weld quality. Much effort has been devoted experimentally to the study of the sheet surface characteristics for as-received sheet and surface pretreatment sheet by pickling in NaOH and glassblasted with three thicknesses (0.6, 1.0, and 1.5 mm) of AA1050. Three different welding process parameters energy setup as a low, medium, and high were carried. Tensile-shear strength tests were performed to indicate the weld quality. Moreover, microhardness tests,
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Kinetic and mechanism studies of the oxidation of oxalic acid by Cerium sulphate have been carried out in acid medium sulphuric acid. The uv- vis. Spectrophotometric technique was used to follow up the reaction and the selected wavelength to be followed was 320 nm. The kinetic study showed that the order of reaction is first order in Ce(IV) and fractional in oxalic acid. The effect of using different concentration of sulphuric acid on the rate of the reaction has been studied a and it was found that the rate decreased with increasing the acid concentration. Classical organic tests was used to identify the product of the oxidation reaction, the product was just bubbles of CO2.
The study aimed to evaluate injuries and economic losses which caused by rose beetle Maladerainsanabilis (Brenske) on ornamental and fruit plants as introduced insect in Iraq during 2015 and determine infested host plants in addition to evaluate efficacy of pathogenic fungi Metarhiziumanisopiliae (1x10⁹ spore/ ml) and Beauvariabassiana (1x10⁸spore/ ml) in mortality of insect larvae in laboratory and field.The results showed that the insect was polyphagous infested many host plants (20 host plant)Which caused degradation and dead the plants through adult feeding on leaves and flower but large injury caused by larvae feeding on root plants which caused obligate dead to infested plant, the percentage mortality of rose plants 68.6%, pear
... Show MoreIn the present work, Response Surface Methodology (RSM) was utilized to optimize process variables and find the best circumstances for indirect electrochemical oxidation of mimicked wastewater to remove phenol contaminants using prepared ternary composite electrode. The electrodeposition process is used for the synthesis of a ternary composite electrode of Mn, Co, and Ni oxides. The selected concentrations of metal salts of these elements were 0.05, 0.1, and 1.5 M, with constant molar ratio, current density, and electrolysis time of 1:1:1, 25 mA/cm2, and 2 h. Interestedly, the gathered Mn-Co-Ni oxides were deposited at both the anode and cathode. X-ray diffraction (XRD) and scanning electron microscopy (SEM) facilitated the qualitative char
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The most important recommendations of this research are:-
1.The benefit of the other countries experiences about the transparency of the government performance, without depending on the transparency that imitating the other experiences; that may not fit with the Iraqi government units.
2.The Ministry of Finance has to prepare the citizen guidebook about the government performance which is considered an essential document, it should be simple and available for all the parties of relation; and for not specialized citizen for the purpose of simplifying the understanding of government performance details.
3.The benefit of the government units websites of inte
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The deposition process and investigation of the physical properties of tungsten trioxide (WO3) thin films before and after gamma irradiation are presented in this paper. The WO3 thin films were deposited, using the pulse laser deposition technique, on glass substrates at laser energies of 600mJ and 800mJ. After deposition, the samples were gamma irradiated with Co60. The structural and optical properties of polycrystalline WO3 thin films are presented and discussed before and after 5kGy gamma irradiation at the two laser energies. X-ray diffraction spectra revealed that all the films consisted of WO3 crystallized in the triclinic form; the dislocation density and lattice strain increased with the absorbed dosage of gamma
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This study was aimed to assess the efficiency of N.oleander to remove heavy metals such as Copper (Cu) from wastewater. A toxicity test was conducted outdoor for 65-day to estimate the ability of N.oleander to tolerate Cu in synthetic wastewater. Based on a previous range-finding test, five concentrations were used in this test (0, 50, 100, 300, 510 mg/l). The results showed that maximum values of removal efficiency was found 99.9% on day-49 for the treatment 50 mg/l. Minimum removal efficiency was 94% day-65 for the treatment of 510 mg/l. Water concentration was within the permissible limits of river conservation and were 0.164 at day-35 for the 50 mg/l treatment, decreased thereafter until the end of the observation, and 0.12 at d
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Removal of direct blue dye by electrocoagulation method has been investigated using aluminum electrode in a bench-scale electrochemical system. Current density, NaCl concentration, electrocoagulation time, and dye concentration has been studied as effecting parameters in color removal efficiency. Increasing of current density will increase the color removal efficiency and energy consumption as well. While increasing NaCl concentration increase the color removal efficiency but it decrease energy consumption. High dye concentration is needed for extra electrocaogolation time to reach the same efficiency that obtained with low dye concentration .With current applied 0.35 amps. and NaCl concentration of 2 g/l more
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