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.
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A simple, precise and accurate spectrophotometric method has been developed for simultaneous estimation of sulfanilamide and furosemide in their mixture by using first and second order derivative method in the ultraviolet region. The method depends on first and second derivative spectrophotometry, with zero-crossing and peak to base line and peak area measurements. The first derivative amplitudes at 214, 238 and 266 nm were selected for the assay of sulfanilamide and 240, 260, 284, 314 and 352 nm for furosemide. Peak area at 201222, 222-251 and 251-281 nm selected for estimation of sulfanilamide and at 229-249, 249270, 270-294, 294-333 and 333-382 nm for furosemide. The second derivative amplitudes at 220, 252 and 274 nm for sulfanilamid
... Show MoreIn this article, performing and deriving te probability density function for Rayleigh distribution is done by using ordinary least squares estimator method and Rank set estimator method. Then creating interval for scale parameter of Rayleigh distribution. Anew method using is used for fuzzy scale parameter. After that creating the survival and hazard functions for two ranking functions are conducted to show which one is beast.
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This paper is summarized with one of the applications of adsorption behavior; A UV-Vis method has been applied to survey the isotherm of adsorption. Results for experimental showed the applicability of Langmuir equation. The effect of temperature on the adsorption of cobalt (II) Complex by bentonite surface was studied. The results shown that the amount of adsorption was formed to increase, such as the temperature increase (Endothermic process). Cobalt (II) Complex has adsorption studies by bentonite surface at different pH values (1.6-10); these studies displayed an increase in adsorption with increasing pH. ∆G, ∆H, and ∆S thermodynamic functions of the cobalt (II) Complex for their adsorption have been calculated
Cladosporium sp. plays an important role in human health, it is one of the pathogenic fungi which cause allergy and asthma and most frequently isolated from airborne spores. In this study, a couple of universal PCR primers were designed to identify the pathogenic fungi Cladosporium sp. according to conserved region 5.8S, 18S and 28S subunit ribosomal RNA gene in Cladosporium species. In silico RFLP-PCR were used to identify twenty-four Cladosporium strains. The results showed that the universal primer has the specificity to amplify the conserved region in 24 species as a band in virtual agarose gel. They also showed that the RFLP method is able to identify three Cladosporium spe
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Removal of direct blue dye by electrocoagulation method has been investigated using aluminum electrode in a bench-scale electrochemical system. Current density, NaCl concentration, electrocoagulation time, and dye concentration has been studied as effecting parameters in color removal efficiency. Increasing of current density will increase the color removal efficiency and energy consumption as well. While increasing NaCl concentration increase the color removal efficiency but it decrease energy consumption. High dye concentration is needed for extra electrocaogolation time to reach the same efficiency that obtained with low dye concentration .With current applied 0.35 amps. and NaCl concentration of 2 g/l more
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The robot arm is the most popular robotic form used in industry. Thus, it is crucial to make a system programming which could controlled the movement of each part in the industrial robot to make it works properly. One of the simplest models of the robot arm is EDARM ED-7100 which has a controller to control the movement of the robot arm manually. In this study, the robot controller has been redesigned in order to improve this robot's function. The new controller system used AT89S52 microcontroller which has wire connected to the robot hand. A function has been added with this controller to improve the system of controlling and becomes better than the previous system (only manually). The functions of the new system include three mo
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In this paper, we characterize normal composition operators induced by holomorphic self-map , when and .Moreover, we study other related classes of operators, and then we generalize these results to polynomials of degree n.
This study was designed to evaluate the ability of bioemulsifier to inhibit the growth of some pathogenic microorganisms. Fourteen isolates belonged to Serratia sp. were collected and tested for their ability to produce bioemulsifier. Results showed that Serratia marcescens S10 (isolated from the gut of the American cockroach) had the highest ability to produce bioemulsifier, among 14 isolates belong to Serratia spp. and it had the ability to inhibit the growth of some microorganisms. The production of bioemulsifier was detected by determination of emulsification index (E24%), qualitative drop-collapse test, emulsification activity (E.A) and measuring the surface tension (S.T). The results of bioemulsifier produced by Serratia marcescens S1
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