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.
The presence of residual antibiotics in water results in the development of antibiotics resistant genes. The available wastewater treatment systems are not capable of removing such antibiotics from sewage. Thus, antibiotics need to be removed before the discharge of wastewater. Adsorption is among the promising techniques for the wastewater treatment to aid the removal of a wide range of organic and inorganic pollutants. The present work is a contribution to the search for an economical method for the removal of low concentrations of amoxicillin (AMX) from water by adsorption on water treatment residue, WTR, taken from a local drinking water facility. The chemical composition and the adsorptive characteristics of the material were first
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There are still areas around the world suffer from severe shortage of freshwater supplies. Desalination technologies are not widely used due to their high energy usage, cost, and environmental damaging effects. In this study, a mathematical model of single-bed adsorption desalination system using silica gel-water as working pair is developed and validated via earlier experiments. A very good match between the model predictions and the experimental results is recorded. The objective is to reveal the factors affecting the productivity of fresh water and cooling effect in the solar adsorption system. The proposed model is setup for solving within the commercially-available software (Engineering Equation Solver). It is implemented to so
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In this study, titanium dioxide (TiO2) nanoparticles incorporated with cement were synthesis by a simple casting method as a function concentration of TiO2 (0.2, 0.4, 0.8, 1, and 2 wt%). The prepared samples were characterized using the technique of Field Emission Scanning Electron Microscope (FESEM) and UV-Visible spectrophotometer, which was used to measure the adsorption spectra. The observed photocatalytic efficiency of TiO2 nanoparticles (NP) incorporated with cement was investigated by decomposing the dye methyl blue (MB) solution under sunlight irradiation. According to the slope, the value of the k constant at the best sample is 0.8wt%, k=0.8265 min-1. FESEM image of the TiO2
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We studied at the morphology, structural setup, and optical characteristics of thin cadmium (CdSe) films a thickness of 250 nm that were created by thermal evaporation over glass, The films exhibited a hexagonal shape were crystalline, and tended to form grains in the (111) crystallographic direction, according to the X-ray diffraction examinations. These characteristics were established using the investigation's findings. Through the use of thin films of CdSe doped with Ag at a concentration of 1.5%, the crystal structure orientations for pure CdSe (25.32, 41.84) and CdSe:Ag (25.39, 41.01) that were both pure as well as those that were doped with silver were both determined. The band gap of the optical spectrum decreased by 1.93–
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In this research, Argon gas was used to generate atmospheric plasma in the manufacture of platinum nanomaterials, to study the resultant plasma spectrum and to calculate the cellular toxicity of those manufactured nanomaterials. This research is keen on the generation of nonthermal atmospheric pressure plasma using aqueous platinum salts (H2PtCl6 6H2O) with different concentrations and exposure of cold plasma with a different time period used to produce platinum nanoparticles, to ensure typical preparation of nanoparticles. Visible UV and X-rays were performed for this purpose, and the diameter of the system probe was (1[Formula: see text]mm) with the Argon gas flow of
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Background: It may be an important prospective clinical use of manufacturing of porous implant for clinical situations, such as cases of limitation in bone height, low bone density .The small segment of porous implant an effective osseointegration allows increasing in contact area provided for small segmented porous provided by its surface configuration. This study was done to Fabricate porous titanium implants by powder technology, as well as the observation of removal torque values of porous titanium implants compared to smooth titanium implants. Materials and methods: Twenty porous titanium implants (3.2mm in diameter and 8mm in length) were manufactured by powder technology using commercially pure titanium powder of ≤75um part
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