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 problem of poverty is one of the most important development challenges facing developing countries including Sudan for several decades. Although many efforts have been made to reduce poverty, however, its rates are increasing, and public policies adopted by the government in this regard remain elusive in achievinging its main objectives or making any significant progress. The purpose of the present study is to analyse poverty in Sudan by identifying its measurement, causes and the factors that have contributed to the increasing poverty rates over the past two decades. Also this study aims at investigating the interim poverty reduction strategy in Sudan as well as evaluates that strategy throug
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Abstract. Shatt Al-Arab River was the most important tide river in Iraq, it suffered from neglect and lack of maintenance in the past decades. The river embankment is constantly exposed to erosion processes due to several factors, one of the most important of these factors is the movement of water currents due to the tidal energy coming from the Arabian Gulf. In this study, one dimension unsteady-state model was implemented to study river flood capacity simulation by using HEC-RAS (5.0.7) software in Shatt Al Arab River and its tributaries. The data included flow rate, water level records were collected daily from 2018 to 2020 at different stations along the mentioned river and its feeders, additionally, the considered flood discharge data
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The effect of subinhibitory concentration of Antibiotics on the Adherence of S.aureus (Coagulase Positive Staphylococci), and S.epidermidis (Coagulase negative Staphylococci) and Pseudomonas aeruginosa, Enterobacter cloacae, Citobacter freundi (Gram negative bacteria) was done and the results revealed that Rifampicin was the best antibiotic inhibiting Staphylococci adherence and Vancomycin has less effect on the adherence of Staphylococci, whereas Tetracyclin was the best antibiotic inhbiting Gram negative bacteria adherence and Amikacin has the lest less effect on inhibiting bacterial adherence.
The research deals with A very important two subjects, computer aided process planning (CAPP) and Quality of product with its dimintions which identified by the producer organization, the goal of the research is to Highlight and know the role of the CAPP technology to improve quality of the product of (rotor) in the engines factory in the general company for electrical industries, The research depends case study style by the direct visits of researcher to the work location to apply the operational paths generated by specialized computer program designed by researcher, and research divides into four axes, the first regard to the general structure of the research, the second to the theoretical review, the t
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The coronavirus disease 2019 (COVID-19) pandemic and the infection escalation around the globe encourage the implementation of the global protocol for standard care patients aiming to cease the infection spread. Evaluating the potency of these therapy courses has drawn particular attention in health practice. This observational study aimed to assess the efficacy of Remdesivir and Favipiravir drugs compared to the standard care patients in COVID-19 confirmed patients. One hundred twenty-seven patients showed the disease at different stages, and one hundred and fifty patients received only standard care as a control group were included in this study. Patients under the Remdesivir therapy protocol were (62.20%); meanwhile, there (30.71
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It research and descriptive sample of players Handball number (21) player (Club Husseiniya) The research aims to identify the relationship between certain components of blood and immunological speed the transition has been a test speed the transition in addition to the withdrawal of a blood sample after (5-10) minutes on the test to identify the nature of the correlation between speed and some transitional immune blood Mkonaght. The importance of research in identifying the relationship element speed in the game where one of the key elements in this game and some blood components immune where there is little of the studies, which focused on the nature of the relationship between exercise and immune blood, especially in a game of handball, e
... Show MoreWe know that the experiments which conducted by latin square in one location or in one period (season), but there are many cases that need to conduct the same experiments in many locations or in many periods (seasons) to study the interaction between the treatments and locations or between the treatments and periods (seasons) .In this research we present an idea for conduct the experiment in several locations and in many period (seasons) by using LSD , it represent acontribution in the area of design and analysis of experiments ,we had written. we had written (theoretically) the general plans, the mathematical models for these experiments, and finding the derivations of EMS for each component (
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This study was conducted to evaluate the hydrocarbon biodegradation abilities of Enterobacter cloacae, Staphylococcus aureus, Sphingomonas paucimobilis, and Pentoae species which were isolated from different diesel-contaminated soil samples. The isolates were identified by the Vitek 2 system. Fourier-transform spectroscopy (FT-IR) tested the potential of these isolates to biodegrade the diesel according to the peak areas, a significant decrease in the area of the peaks at 2856-2928 cm−1 corresponds to aliphatic hydrocarbons. The appearance of small peaks at 900-1032 cm−1 refers to substituted benzene derivative compounds. An appearance of some new peaks at 3010- 3030 cm−1 which indicate the presence of alcohol (-OH) and ketones (RC=O)
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