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.
Fabrication of porous clay refractory insulating specimens from Iraqi kaolin with different percentage of Expanded Polystyrene (EPS) waste crumbs additions were investigated. After mixing and forming by hand molding, the specimens was dried and fired at 1300 oC. The structural, physical, mechanical and thermal properties of the refractory insulating products were measured. Maximum addition of EPS (1.25 wt%) lead to reduce the linear shrinkage to less than 1.7% and increased apparent porosity up to 50 %. As well as, the density, Modulus of rupture and thermal conductivity were reduced to 1.39 g/cm3, 4.1 MPa and 0.21 W/m.K, respectively. The final outcome, addition of EPS showed good results in the formation of pores without distorting the
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Indium antimony (InSb) alloy were prepared successfully. The InSb films were prepared by flash thermal evaporation technique on glass and Si p-type substrate at various substrate temperatures (Ts= 423,448,473, and 498 K). The compounds concentrations for prepared alloy were examined by using Atomic Absorption Spectroscopy (AAS) and X-ray fluorescence (XRF). The structure of prepared InSb alloy and films deposited at various Ts were examined by X-ray diffraction (XRD).It was found that all prepared InSb alloy and films were polycrystalline with (111) preferential direction . The electrical properties of the films are studied with the varying Ts. It is found that
... Show MoreA competitive adsorption of Cu2+, Ni2+, and Cd2+ ions from a synthetic wastewater onto nanomaterial was studied.(Fe3O4) nanoparticles obtained from US Research Nanomaterials, Inc., Houston, TX 77084, (USA), was used as nanosorbent. Experimental parameters included pH, initial metal concentrations, and temperature were studied for nanosorbent. The uptake capacity 11.5, 6.07 and 11.1 mg/g for Cu2+, Ni2+and Cd2+, respectively, onto nanosorbent . The optimum pH values was 6 and the contact time was 50 min. for Cu2+, Ni2+and Cd2+, respectively. The equilibrium isotherm for
... Show MoreTwo samples of (Ag NPs-zeolite) nanocomposite thin films have been prepared by easy hydrothermal method for 4 hours and 8 hours inside the hydrothermal autoclave at temperatures of 100°C. The two samples were used in a photoelectrochemical cell as a photocatalyst inside a cell consisting of three electrodes: the working electrode photoanode (AgNPs-zeolite), platinum as a cathode electrode, and Ag/AgCl as a reference electrode, to study the performance of AgNPs-zeolite under dark current and 473 nm laser light for water splitting. The results show the high performance of an eight-hour sample with high crystallinity compared with a four-hour sample as a reliable photocatalyst to generate hydrogen for renewable energies.
This paper concerned with development of a spectrophotometric method for the determination of paracetamol, based on the diazotisation and coupling reaction with anthranilic acid in basic medium, to form an intense yellow coloured, water-soluble and stable azo-dye which shows a maximum absorption at 421nm. Beer’s law is obeyed over the concentration range of 1.0-10 µg/ml; with molar absorptivity of 2.1772×104 L.mol -1.cm-1 and Sandell’s sensitivity index 6.9446 µg.cm-2. The method has been applied successfully for the determination of paracetamol in pharmaceutical formulation.
The present investigation aims to study the effect of heat treatment by quenching in different quenching media (salt water, water and oil) following by tempering on wear resistance of EN25 steel. EN25 steel is an alloy of medium carbon low alloy steel which is used for many applications requiring high tensile strength and wear resistance such as connecting rods, adapters and in power sectors extensively. The specimens are machined to 20 mm in length and 10 mm in diameter. This study is done by two stages: The first stage is done by austenitizing EN25 steel to 850 for 1 hr by quenching the specimens in three different quenching media and then tempered at 300 in air. While the second stage is performed by wear
... Show MorePraise be to God, prayer and peace be upon the Messenger of Allah and after:
The science of interpretation is related to the book of God Almighty; it is considered one of the most honorable sciences. It started with a long time ago. In the early days of Islam, the area of the Islamic state expanded. The people entered the religion of Allah in groups. In the language, and people do not know more than the meanings of the Koran was the need to write in this scie234nce is strong, and perhaps the first of the thousand in the (meanings of the Koran) Abu Ubaida in his book (metaphor of the Koran), Abu Ubaida was affected by his specialization in Arabic science, Prominent on his book.
The second section wa
... Show MoreEstimations of specific activity concentrations in eight commercial porcelain tiles made in different countries were performed by the use of HPGe detector. We have found that the highest specific activity concentrations for 238U, 40K were equal to (21.120 Bq/kg) and (283.862 Bq/kg) respectively, Iranian origin, while the highest specific activity concentration for 232Th was found to be equal to (29.292 Bq/kg), Iraqi origin; all of which were less than their corresponding recommended values given by (UNSCEAR, 2000). The radiation hazard indices [IÉ£ , Hin ,Hex , Raeq ,DÆ” , (AEDE) in and (AEDE) out] w
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Untreated municipal solid waste (MSW) release onto land is prevalent in developing countries. To reduce the high levels of harmful components in polluted soils, a proper evaluation of heavy metal concentrations in Erbil's Kani Qrzhala dump between August 2021 and February 2022 is required. The purpose of this research was to examine the impact of improper solid waste disposal on soil properties within a landfill by assessing the risks of contamination for eight heavy elements in two separate layers of the soil by using geoaccumulation index (I-geo) and pollution load index (PLI) supported. The ArcGIS software was employed to map the spatial distribution of heavy element pollution and potential ecological risks. The I-geo values in summe
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