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 main purpose of the research is to clarify and investigate in details about Susan Glaspell’s role in shedding light on the predicament of women in American society in the early twentieth century showing how sense of the place played an important role in limiting the opportunities of female protagonists who try to escape the roles imposed upon them by society. Glaspell lived in the early twentieth century in the Midwest and tackled the important issues like: women's suffrage, birth control, socialism, union organizing when women were not able to vote or sit as a member on juries. Her Feminist cause is quite obvious through her works from her first one act play Suppressed Desire to the final three act play, Alison’s House. Th
... Show MoreStick-slip is kind of vibration which associated with drilling operation in around the bottom hole assembly (BHA) due to the small clearance between drill string & the open hole and due to the eccentric rotating of string. This research presents results of specific experimental study that was run by using two types of drilling mud (Fresh water Bentonite & Polymer), with/without Nanoparticle size materials of MgO in various ratios and computes the rheological properties of mud for each concentration [Yield point, plastic viscosity, Av, PH, filter loss (30 min), filter cake, Mud Cake Friction, Friction Factor]. These results then were used to find a clear effects of Nanoparticle drilling mud rheology on stick - slip strength by sev
... Show MoreAcademic achievement is a professional standard for measuring student levels in the first stages. Therefore, any indication of the level of achievement makes us in an attempt to employ students in evening schools. The researcher has developed a closed questionnaire of (36) paragraphs. A total of (164) male and (24) female students were chosen from evening schools. The result of this research revealed that the number of students was a reason for the low level of their achievement, the lack of laboratories, educational methods, and techniques of the most prominent problems confirmed by students in these schools. In addition, to support educational institutions with their necessary needs. The most important conclusion in this research is th
... Show MoreHelicobacter pylori (H. Pylori) is one of the most common infectious human pathogens. H. pylori could induce inflammation, that causes illnesses and disorders of upper gastrointestinal which including peptic ulcer diseases, dyspepsia, gastroesophageal reflux disease and gastric mucosa-associated lymphoid tissue (MALT) lymphoma. It is important to use a better tolerated and greatly effective eradication regimen. In this study, 75 newly diagnosed adult patients with H. pylori infection were included and completed the study, they were allocated into three groups with three different treatment regimens for H. pylori eradications; Group A (25 patients) received oral standard clarithromycin-based tr
... Show MoreThe current research aims to evaluate liquidity (as an independent variable) to improve the bank’s profitability (as a dependent variable ), by the bank’s ability to maximize its profits from its business results without excessive bank’s liquidity, so that may affect negatively affects the bank’s reputation and it’s dealers confidence in facing their financial obligations. and this may lead trying to come out among other recommendations including contributing to obtain, the bank’s ability to achieve liquidity balance to maximize its profits. This research has been applied to the sample induced intentionally by choosing three Iraqi private banks. The researcher used financial indicators to assess the bank’s liq
... Show MoreThe time series of statistical methods mission followed in this area analysis method, Figuring certain displayed on a certain period of time and analysis we can identify the pattern and the factors affecting them and use them to predict the future of the phenomenon of values, which helps to develop a way of predicting the development of the economic development of sound
The research aims to select the best model to predict the number of infections with hepatitis Alvairose models using Box - Jenkins non-seasonal forecasting in the future.
Data were collected from the Ministry of Health / Department of Health Statistics for the period (from January 2009 until December 2013) was used
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в статье рассматриваются проблемы преподавания русской литературы в иракской аудитории.. Использование литературы в преподавании иностранного языка, как правило, имеет две цели. Первая-чисто лингвистическая .. Вторая цель, однако, ассоциируется больше с экстралингвистикой и представляет собой ознакомление студентов с различными аспектами русской жизни, культуры,
... Show MoreMetoclopramide (MCP) ion selective electrodes based on metoclopramide-phosphotungstic acid (MCP-PT) ion pair complex in PVC matrix membrane were constructed. The plasticizers used were tri-butyl phosphate (TBP), di-octyl phenyl phosphonate (DOPP), di-butyl phthalate (DBPH), di-octyl phthalate (DOP), di-butyl phosphate (DBP), bis 2-ethyl hexyl phosphate (BEHP). The sensors based on TBP, DOPP, DBPH and DOP display a fast, stable and linear response with slopes 59.9, 57.7, 57.4, 55.3 mV/decade respectively at pH ranged 2-6. The linear concentration range between 1.0×10-5 – 1.0×10-2 M with detection limit 3.0×10-6 and 4.0×10-6 M for electrodes using TBP, DOPP and DBPH while e
... Show MoreThe moral aspect is an important one in the structure of personality , and the lack of moral aspect is responsible for what we suffering today from problems . there is no exaggeration to say that many of our current problems are moral problems , and reflects the lack of moral growth.
The goal of research is to build scale in order to detect the level of moral reasoning among junior high school students in Baghdad , The researcher followed the procedures in the construction of scientific standards in order to measur
... Show MoreThis work involves three parts , first part is manufacturing different types of laminated below knee prosthetic socket materials with different classical laminated materials used in Baghdad center for prosthetic and orthotic (4perlon layers+2carbon fiber layer+4 perlon layers) , two suggested laminated materials(3perlon layers+2carbon fiber layer+3 perlon layers) and (3perlon layers+1carbon fiber layer+3 perlon layers) ) in order to choose perfect laminated socket . The second part tests (Impact test) the laminated materials specimens used in socket manufacturing in order to get the impact properties for each socket materials groups using an experimental rig designed especially for this purpose. The interface pressure between
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