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.
Abstract
The hydrometallurgical method was used to platinum and palladium leaching with aqua regia solution (3HCl: HNO3). The leaching experiments were designed to obtain the optimum conditions by using Taguchi method with 16 experiments at three different factors (time, temperature and solid to liquid ratio), and each factor has four different levels. In this study, leaching the powder sample of catalytic converter that contains platinum and palladium was conducted on the basis of the formation of chloro complexes platinum and palladium (PtCl62-, PdCl42-) with different concentrations in the acidic solution. The optimum condi
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Catalytic microwave-assisted pyrolysis of biomass is gaining popularity as an alternative to fossil fuels due to health, environmental, climate, and economic issues. This study conducted a catalytic pyrolysis process of the Albizia plant's branches using an Iraqi clay catalyst (bentonite) focusing on the variables including the biomass-particle size, experimental time, microwave power level, and the catalyst-to-biomass ratio. The physical and chemical properties of the resulting biofuel were analyzed presented by HHV, acidity, density, viscosity, GC-MS, FTIR for bio-oil and SEM, EDX, BET, HHV, FTIR for biochar. The study revealed that addition of bentonite as a catalyst led to enhanced production of biogas produced from 5% to 45% an
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The apoptotic activity of methionine γ- lyase from Pseudomonas putida on cancer cell lines was indicated by measuring the concentration of cytochrome c in the supernatants of cell lines. The result revealed high concentration of cytochrome c in the supernatants of cancer cell lines (RD, AMGM and AMN3) respectively while the concentration of anti-apoptotic protein (Bcl-2) was very low.
This study was design to characterize the immune response in experimentally Pseudomonas aeruginosa mastitis mice treated probiotic bifidocin and cazacin of Bifidobacterium spp. and Lactobacillus casei. We quantified the level of the IFN-γ and TNF-α cytokines in blood by ELISA technique. IFN-γ level was significantly higher in infected group compared to control (340.21 ± 41.61, 8.45 ± 0.83 pg/ml, respectively). While the level of IFN-γ was significantly higher in mastitis mice than bifidocin and cazacin treated mice. Also, TNF-α level showed a significant increase in mastitis mice compared to controls (320.11±40.33, 8.45±0.83pg/ml, respectively). Among mastitis and bifidocin (9 and 18 mg/ml), cazacin (11 and 22 mg/ml) treate
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Catalytic reforming of naphtha occupies an important issue in refineries for obtaining high octane gasoline and aromatic compounds, which are the basic materials of petrochemical industries. In this study, a novel of design parameters for industrial continuous catalytic reforming reactors of naphtha is proposed to increase the aromatics and hydrogen productions. Improving a rigorous mathematical model for industrial catalytic reactors of naphtha is studied here based on industrial data applying a new kinetic and deactivation model. The optimal design variables are obtained utilizing the optimization process in order to build the model with high accuracy and such design parameters are then applied to get the best configuration of this pro
... Show MoreThe crystalline zeolite, namely faujasite type Y with SiO2/Al2O3 mole ratio of 5 was used as raw material for preparation of isomerization catalysts. A 0.5 wt % Pt/HY-zeolite catalyst was prepared by impregnation of the decationized HY-zeolite with chloroplatinic acid. The dectionized HY-zeolite was treated with HCl, HNO3 and HI promoters using different normalities and with different concentrations of Sn, Ni and Ti promoters by impregnation method to obtain acidic and metallic promoters' catalysts, respectively. A 0.5 wt% of Pt was added to above catalysts using impregnation method. Isomerization of n-hexane was carried out at different prepared catalysts. The isomerization temperature varied from 250–325° C over weight hourly space
... Show MoreIn this study, iron was coupled with copper to form a bimetallic compound through a biosynthetic method, which was then used as a catalyst in the Fenton-like processes for removing direct Blue 15 dye (DB15) from aqueous solution. Characterization techniques were applied on the resultant nanoparticles such as SEM, BET, EDAX, FT-IR, XRD, and zeta potential. Specifically, the rounded and shaped as spherical nanoparticles were found for green synthesized iron/copper nanoparticles (G-Fe/Cu NPs) with the size ranging from 32-59 nm, and the surface area was 4.452 m2/g. The effect of different experimental factors was studied in both batch and continuous experiments. These factors were H2O2 concentration, G-Fe/CuNPs amount, pH, initial DB15
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In the present work, zeolite Y has been synthesized successfully by sol-gel method.Zeolite was synthesized by crystallization of the final gel which consist from seeding and feed stock gels at 85 oC. HY zeolite was prepared by an ion exchange process with ammonium chloride solution and then loaded with different percentages of platinum and titanium by the wet - impregnation method.
X-ray Diffraction (XRD), X-ray Florescence (XRF), Scanning Electron Microscopy (SEM), BET surface area and, Crushing strength were used to characterize the synthesized and prepared catalysts . Results showed high crystallinity 90% with silica to alumina ratio 5 for HY, high surface area of 600 m2/g and pore
... Show MoreModifying of HY/Zeolite is by loading nickel for applying catalyst in thermal catalytic cracking of furfural extract-40 from the lubricating base oil unit. The study involved the characterizing of HY-zeolite and promoted catalyst with nickel by X-ray diffraction analysis, Scanning electron microscopy (SEM), BET (Brunauer, Emmett, and Teller), and infrared ray analyses FTIR. The catalytic thermal cracking tubular reactor with a fixed bed with two type catalysts; HY/zeolite and Ni HY/zeolite, individually at a temperature of 580oC with LHSV 5h-1 was investigated. The results indicated that increase the conversion of catalytic cracking of furfural extract-40 also increases the yield of useful petroleum
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