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.
KE Sharquie, AA Noaimi, EA Al-Janabi, Our Dermatology Online, 2014 - Cited by 11
Indium oxide In2O3 thin films fabricated using thermal evaporation of indium metal in vacuum on a glass substrate at 25oC using array mask, after deposition the indium films have been subjected to thermal oxidation at temperature 400 °C for 1h. The results of prepared Indium oxide reveal the oxidation method as a strong effect on the morphology and optical properties of the samples as fabricated. The band gap (Eg) of In2O3 films at 400 °C is 2.7 eV. Then, SEM and XRD measurements are also used to investigate the morphology and structure of the indium oxide In2O3 thin films. The antimicrobial activity of indium oxide In2O3 thin films was assessed against gram-negative bacterium using inhibition zone of bacteria which improved higher ina
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Alumina thin films have significant applications in the areas of optoelectronics, optics, electrical insulators, sensors and tribology. The novel aspect of this work is that the homogeneous alumina thin films were prepared in several stages to generate a plasma jet. In this paper, aluminium nanoparticles suspended in vinyl alcohol were prepared using exploding wire plasma. TEM analysis was used to determine the size and shape of particles in aluminium and vinyl alcohol suspensions; the TEM images showed that the particle size is 17.2 nm. Aluminium/poly vinyl alcohol (Al/PVA) thin films were prepared using this suspension on quartz substrate by plasma jet technique at room temperature with an argon gas flow rate of 1 L/min. The Al/PV
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Adsorption studies were performed at different initial Tetracycline (TC) and Amoxicillin (AMO) concentration, different biomass dosage and type, contact time, agitation speed, and initial pH. In the batch mode were investigated. The optimum pH of solutions is 6.5 for TC and 5 for AMO, agitation speed 200 rpm and concentration 50 ppm. The results in FTIR showed that there were -OH and amides (N-H) and other functional groups on the surface of Cladophora and Spirulina algae. The equilibrium isotherm data were modeled with Freundlich, Temkin, and Langmuir isotherm models. The data best fitted with the Langmuir model. The maximal adsorption capacity from the Langmuir model was (9.86, 20. 5 mg/g) for TC and (7.89, 17.4 mg/g) for AMO on
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in this paper, the current work was devoted to the manufacture of TiO2 nanoparticles doped with manganese, synthesis by the sol-gel technique using a dip-conting device, for their hydrophilic properties and photocatalytic activity, and the products were characterized by X-ray diffraction, scanning electron microscopy, and Uv-Visible absorption, and the results XRD showed an phase Anatase , and the results of the SEM Explained the shape of the morphology of the samples after the doping process compared with pure TiO2, and the results of a shift in light absorption from ultraviolet rays to visible light were evident. The results showed that the thin films have a high wettability under visible rays
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Functionalized-multi wall carbon nanotubes (F-MWCNTs) and functionalized-single wall carbon nanotubes (F-SWCNTs) were well enhanced using CoO Nanoparticles. The sensor device consisted of a film of sensitive material (F-MWCNTs/CoONPs) and (F-SWCNTs/CoO NPs) deposited by drop- casting on an n-type porous silicon substrate. The two sensors perform high sensitivity to NO2 gas at room temperatures. The analysis indicated that the (F-MWCNTs/CoONPs) have a better performance than (F-SWCNTs/CoONPs). The F-SWCNTs/CoONPs gas sensor shows high sensitivity (19.1 %) at RT with response time 17 sec, while F-MWCNTs/CoONPs gas sensor show better sensitivity (39 %) at RT with response time 13 sec. The device shows a very reproducible sensor p
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Two 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.
A solid Phase Extraction (SPE) cartridges followed by HPLC-UV method is described for the simultaneous quantitative determination of benzidine (BZ) and its substituted 3, 3’-dichlorobenzidine (DCB) and 3, 3’-Dimethylbenzidine (DMB). The Benzidines were separated by liquid chromatography using a C-18 column with UV detector at wave length of 280nm. The mode of Flow was isocratic. The mobile phase was consisted of 75:25 methanol: water, column temperature 50C°, and Flow Rate 1.8ml/min. Calibration curves were linear (R2 = 0.9979-0.9995). LOD (26.36-33.67) µg/L, LOQ (109.98-186.11) µg/L, the Robustness (2.99-4.35), Ruggedness (2.93-3.65).Conditions of extraction by (SPE) cartridges were optimized, the resin used is Octadecyl silica (ODS
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