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.
Poly urea formaldehyde –Bentonite (PUF-Bentonite) composite was tested as new adsorbent
for removal of mefenamic acid (MA) from simulated wastewater in batch adsorption
procedure. Developed a method for preparing poly urea formaldehyde gel in basic media by
using condensation polymerization. Adsorption experiments were carried out as a function of
water pH, temperature, contact time, adsorbent dose and initial MA concentration .Effect of
sharing surface with other analgesic pharmaceuticals at different pH also studied. The
adsorption of MA was found to be strongly dependent to pH. The Freundlich isotherm model
showed a good fit to the equilibrium adsorption data. From Dubinin–Radushkevich model the
mean free
The combination of carbon nanotubes (CNT) and conducting polymers offers an attractive route for the production of novel compounds that can be used in a variety of applications such as sensors, actuators, and molecular scale electronic devices. In this work, functionalized multiwall carbon nanotubes (f-MWCNTs) were added in different load ratios (3 wt%, 5 wt% and 10 wt%) to thiophen (PTh) polymer to procedure PTh/CNTs nanocomposite and deposited on porous silicon substrate by electropolarization. Photoconductive detectors were fabricated using PTh/f-MWCNTs matrix to work in the near region and middle IR regions. These detectors were illuminated by semiconductor laser diode wavelength of 808(nm) and Nd-YAG laser of wavelength 1064 (n
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Sensing insole systems are a promising technology for various applications in healthcare and sports. They can provide valuable information about the foot pressure distribution and gait patterns of different individuals. However, designing and implementing such systems poses several challenges, such as sensor selection, calibration, data processing, and interpretation. This paper proposes a sensing insole system that uses force-sensitive resistors (FSRs) to measure the pressure exerted by the foot on different regions of the insole. This system classifies four types of foot deformities: normal, flat, over-pronation, and excessive supination. The classification stage uses the differential values of pressure points as input for a feedforwar
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Context and its influence in direction of reference by Abi Hussein Al Basri
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The gas chromatography (GC) method in analytical chemistry is a quick and accurate method to detect volatile components like ethanol. A method for determining volatile components known as Headspace chromatography (HS-GC) was developed along with an internal standard method (ISM) to identify ethanol in fermented broth in the laboratory. The aim of this research is determining the concentration of ethanol in fermented broth using capillary column (ZB-1). This method can analyze ethanol concentrations in the fermented medium broth ranging from 10 to 200 g/L. The validation of this method was done in order to obtain the results to be of high precision and the significant, precision was represented as the relative standard deviation (RSD) which
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A simple, rapid, accurate and sensitive spectrophotometric method is proposed for the detennination of chlorprQm<tZine -HCl in pwe form and in pharmaceutical formulation. This method is based on the formation. of ion assodation complexes of dmg with either thymol
blue or bromophenol blue in an acidic buffer at pH values 4.17 and
3.68, respectively.
The ion-pair complexes formed exhibit absorption maxima at 41 Onm for both thymol blue and bromophenol blue. These complexes· are quantitatively extracted &n
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