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.
المقال منشور على موقع مجلة الفورين بوليسي الأميركية (Foreign Policy) على الانترنت في 27 أيلول/سبتمبر 2019. يُشير مصطلح العزل (Impeachment) في الثقافة السياسية الأميركية إلى مجموعة الإجراءات التي يتم بموجبها عزل الرئيس من منصبه، وهذه الإجراءات هي بمثابة عملية طويلة تجري داخل الكونجرس، وتتم وفقاً لخطوات يؤدي فيها كل من مجلسيّ النواب والشيوخ دوراَ. ولا يعني القيام بهذه الإجراءات أن يتم عزل الرئيس، فقد تتم إ
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Anger is one of the problems of scientific importance that psychologists and education scientists are interested in, especially societies and educational environments, because if a child’s anger continues to develop into violence, then it becomes an unusual behavior, and an indication of the child's lack of adaptation to his family and his environment (Moses, 2013: 4) &n
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For desulfurization of naphtha, NaY zeolite was prepared from Dewekhala kaolin clay (Al-Anbar region). For the prepared zeolite adsorbent, x-ray diffraction, sodium content, silica to alumina ratio, surface area, bulk density and crushing strength were determined. From the x-ray diffraction of the prepared NaY zeolite and by a comparison with the standard NaY zeolite, it was found that the prepared adsorbent in this work has approximately the same crystal structure as the standard. Adsorption process was done in a laboratory unit at 25
... Show MoreBackground: The efficacy of educational strategies is crucial for nursing students to competently perform pediatric procedures like nasogastric tube insertion. Specific Background: This study evaluates the effectiveness of simulation, blended, and self-directed learning strategies in enhancing these skills among nursing students. Knowledge Gap: Previous research lacks a comprehensive comparison of these strategies' impacts on skill development in pediatric nursing contexts. Aims: The study aims to assess the effectiveness of different educational strategies on nursing students' ability to perform pediatric nasogastric tube insertions. Methods: A pre-experimental design was employed at the College of Nursing, University of Baghdad, i
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The research starts from a fundamental problem about how top management team can realize the uncertainty. Strategic conversation has been introduced as a way for top management team to deal with uncertainties. Within the current research model, the strategic conversation was considered as an independent variable and uncertainty as dependent variable. The researcher used the survey method by distributed a questionnaire in the Administration and Economics College, University of Baghdad. Samples are 40 faculty participant of scientific committee members were distributed in seven scientific departments. The data were statistically analyzed by mean and the standard deviation. The hypotheses were tested through the use of correlation and regressi
... Show MoreSingle long spiral tube column pressure swing adsorption (PSA) unit, 25 mm diameter, and 6 m length was constructed to study the separation of water from ethanol at azeotropic concentration of 95 wt%. The first three meters of the column length acted as a vaporizer and the remaining length acted as an adsorber filled by commercial 3A zeolite. The effect of pressure, temperature and feed flow rate on the product ethanol purity, process recovery and productivity were studied. The results showed that ethanol purity increased with temperature and pressure and decreased with feed flow rate. The purity decreased with increasing productivity. The purity range was 98.9 % to 99.6 %, the recovery range was 0.82 to 0.92 and the productivity range w
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Hydrogen fuel is a good alternative to fossil fuels. It can be produced using a clean energy without contaminated emissions. This work is concerned with experimental study on hydrogen production via solar energy. Photovoltaic module is used to convert solar radiation to electrical energy. The electrical energy is used for electrolysis of water into hydrogen and oxygen by using alkaline water electrolyzer with stainless steel electrodes. A MATLAB computer program is developed to solve a four-parameter-model and predict the characteristics of PV module under Baghdad climate conditions. The hydrogen production system is tested at different NaOH mass concentration of (50,100, 200, 300) gram. The maximum hydrogen produc
... Show MoreDrilling fluid loss during drilling operation is undesirable, expensive and potentially hazardous problem.
Nasiriyah oil field is one of the Iraqi oil field that suffer from lost circulation problem. It is known that Dammam, um-Radoma, Tayarat, Shiranish and Hartha are the detecting layers of loss circulation problem. Different type of loss circulation materials (LCMs) ranging from granular, flakes and fibrous were used previously to treat this problem.
This study presents the application of rice as a lost circulation material that used to mitigate and stop the loss problem when partial or total losses occurred.
The experim
... Show MoreIn this paper, we deal with games of fuzzy payoffs problem while there is uncertainty in data. We use the trapezoidal membership function to transform the data into fuzzy numbers and utilize the three different ranking function algorithms. Then we compare between these three ranking algorithms by using trapezoidal fuzzy numbers for the decision maker to get the best gains
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