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.
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
... Show Moreالمقال 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
... Show MoreWith the spread of global markets for modern technical education and the diversity of programs for the requirements of the local and global market for information and communication technology, the universities began to race among themselves to earn their academic reputation. In addition, they want to enhance their technological development by developing IMT systems with integrated technology as the security and fastest response with the speed of providing the required service and sure information and linking it The network and using social networking programs with wireless networks which in turn is a driver of the emerging economies of technical education. All of these facilities opened the way to expand the number of students and s
... 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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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 MoreIn this article, the high accuracy and effectiveness of forecasting global gold prices are verified using a hybrid machine learning algorithm incorporating an Adaptive Neuro-Fuzzy Inference System (ANFIS) model with Particle Swarm Optimization (PSO) and Gray Wolf Optimizer (GWO). The hybrid approach had successes that enabled it to be a good strategy for practical use. The ARIMA-ANFIS hybrid methodology was used to forecast global gold prices. The ARIMA model is implemented on real data, and then its nonlinear residuals are predicted by ANFIS, ANFIS-PSO, and ANFIS-GWO. The results indicate that hybrid models improve the accuracy of single ARIMA and ANFIS models in forecasting. Finally, a comparison was made between the hybrid foreca
... Show MoreIn this study, we attempt to provide healthcare service to the pilgrims. This study describes how a multimedia courseware can be used in making the pilgrims aware of the common diseases that are present in Saudi Arabia during the pilgrimage. The multimedia courseware will also be used in providing some information about the symptoms of these diseases, and how each of them can be treated. The multimedia courseware contains a virtual representation of a hospital, some videos of actual cases of patients, and authentic learning activities intended to enhance health competencies during the pilgrimage. An examination of the courseware was conducted so as to study the manner in which the elements of the courseware are applied in real-time learn
... 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
Drilling 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 MoreThin films of microcrystalline and nanocrystalline -silicon carbide and silicon, where deposited on glass substrate with substrate temperature ranging from 350-400C, with deposition rate 0.5nm per pulse, by laser induced chemical vapor deposition. The deposition induced by TEACO2 laser. The reactant gases (SiH4 and C2H4) photo decompose throughout collision associated multiple photon dissociate. Such inhomogeneous film structure containing crystalline silicon, silicon carbide and amorphous silicon carbide matrix, give rise to a new type of material nanocrystalline silicon carbide in which the optical transmittance is governed by amorphous SiC phase while nanocrystalline grain are responsible for the conduction processes. This new m
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