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.
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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This paper is summarized with one of the applications of adsorption behavior; A UV-Vis method has been applied to survey the isotherm of adsorption. Results for experimental showed the applicability of Langmuir equation. The effect of temperature on the adsorption of cobalt (II) Complex by bentonite surface was studied. The results shown that the amount of adsorption was formed to increase, such as the temperature increase (Endothermic process). Cobalt (II) Complex has adsorption studies by bentonite surface at different pH values (1.6-10); these studies displayed an increase in adsorption with increasing pH. ∆G, ∆H, and ∆S thermodynamic functions of the cobalt (II) Complex for their adsorption have been calculated
One of the most important problems in concrete production in Iraq and other country is the high sulfate content in sand that led to damage of concrete and hence reduces its compressive strength and may leads to cracking due to internal sulfate attack and delay ettringite formation. The magnetic water treatment process is adopted in this study. Many samples with different SO3 content are treated with magnetic water (12, 8, 4 and 2)L that needed for each 1kg of sand with the magnetic intensity (9000 and 5000) Gaus. The magnetic water needed is reduced with less SO3 content in sand. The ACI 211.1-91 concrete mix design was used in this research with slump range (75- 100) mm and the specified compressive strength (35MPa). The compressive streng
... Show MoreThin films of cadmium sulphoselenide (CdSSe) have been prepared by a thermal evaporation method on glass substrate, and with pressure of 4x10-5 mbar. The optical constants such as (refractive index n, dielectric constant ?i,r and Extinction coefficient ?) of the deposition films were obtained from the analysis of the experimental recorded transmittance spectral data. The optical band gap of (CdSSe) films is calculate from (?h?)2 vs. photon energy curve. CdSSe films have a direct energy gap, and the values of the energy gap were found to increase when increasing annealing temperature. The band gap of the films varies from 1.68 – 2.39 eV.
A study in the treatment and reuse of oily wastewater generated from the process of fuel oil treatment of gas turbine power plant was performed. The feasibility of using hollow fiber ultrafiltration (UF) membrane and nanofiltration (NF) membrane type polyamide thin-film composite in a pilot plant was investigated. Three different variables: pressure (0.5, 1, 1.5 and 2 bars), oil content (10, 20, 30 and 40 ppm), and temperature (15, 20, 30 and 40 ᵒC) were employed in the UF process while TDS was kept constant at 150 ppm. Four different variables: pressure (2, 3, 4 and 5 bar), oil content (2.5, 5, 7.5 and 10 ppm), total dissolved solids (TDS) (100, 200,300 and 400 ppm), and temperature (15, 20, 30 and 40 ᵒC) were manipulated with the h
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In this paper, we characterize normal composition operators induced by holomorphic self-map , when and .Moreover, we study other related classes of operators, and then we generalize these results to polynomials of degree n.
This paper is summarized with one of the applications of adsorption behavior; A UV-Vis method has been applied to survey the isotherm of adsorption. Results for experimental showed the applicability of Langmuir equation. The effect of temperature on the adsorption of cobalt (II) Complex by bentonite surface was studied. The results shown that the amount of adsorption was formed to increase, such as the temperature increase (Endothermic process). Cobalt (II) Complex has adsorption studies by bentonite surface at different pH values (1.6-10); these studies displayed an increase in adsorption with increasing pH. ΔG, ΔH, and ΔS thermodynamic functions of the cobalt (II) Complex for their adsorption have been calculated.
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In this article, performing and deriving te probability density function for Rayleigh distribution is done by using ordinary least squares estimator method and Rank set estimator method. Then creating interval for scale parameter of Rayleigh distribution. Anew method using is used for fuzzy scale parameter. After that creating the survival and hazard functions for two ranking functions are conducted to show which one is beast.
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The research include a pulsed Nd: YAG Laser with (300µs) pulse duration in the TEM00 mode at (1.06µm) wavelength for energies between (0.5-3) J was employed to drill Brass material which is use in industrial applications. The process of drill was assisted by an electric field. This resulted in an increase in the hole aspect ratio by the value (45%) and decrease in the hole taper by the value (25%) of its value under ordinary drilling conditions using the same input energy.