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.
The research deals with one of the urban problems facing cities, namely the existence of neglected urban spaces that need to be activated , These spaces give a negative image of the city, is not conducive to life and social interactions or the city has a one distinctive urban experience, leading to a reduction peoples' confidence in revisiting of those areas, hinder the rest of the activities in that region . Because these spaces are of the basic components of the city and give it its identity through the elements and entities that constitute it , The idea of research emerged in the reclaiming of these spaces within contemporary urban trends and the activation of flexible , short-term and inovation for that purpose with
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The survey and checklist of invasive species of the insects in some different localities of Iraq are revised; 24 invasive species were documented until December 2018 during the current investigations. The species distributions, common names and synonyms are given.
The current investigation included all of exotic species in Iraq, which are not collected during this study.
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توصيف الاساليب الارهابية وسبل مواجهتها
The research aims to identify the effect of applying administrative decentralization to an educational performance by assessing educational performance before and after the process of transferring powers from the federal government (the Iraqi Ministry of Education) to local governments (governorates) as well as identifying the appropriate central or decentralized administrative system to advance the educational reality and performance. To achieve the goal of the research, educational data was collected and analyzed, as well as the measurement of educational performance indicators and analysis during two phases, the first represents the stage of applying the central system and spanned between the academic year (2011-2012) and the
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The capacity factor is the main factor in assessing the efficiency of wind Turbine. This paper presents a procedure to find the optimal wind turbine for five different locations in Iraq based on finding the highest capacity factor of wind turbine for different locations. The wind data for twelve successive years (2009-2020) of five locations in Iraq are collected and analyzed. The longitudes and latitudes of the candidate sites are (44.3661o E, 33.3152o N), (47.7738o E, 30.5258o N), (45.8160o E, 32.5165o N), (44.33265o E, 32.0107o N) and (46.25691o E, 31.0510o N) for Baghdad, Basrah, Al-Kut, Al-Najaf, and Al-Nasiriyah respectively. The average wind velocity, standard deviation, Weibull shape and scale factors, and probability density functi
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The indicators were important core for any work, and may be occurring this indicators way of communicating among planers and decision makers, even also for public participating, do make any decision. The urban and regional planning is one of those science highly depending on using indictors, for two reasons, first, way to communicating ideas between specialist and non-specialist, (politician and decision makers), the second one, this field are multidisciplinary science, so the need indictors to clearing thoughts among different backgrounds in one team, as common language.
This research tries to clear importance of GIS in forming and building Spatial Planning Indicators, to cross communication problem among planning g
... Show MoreThe skirt foundation is one of the powerful types of foundations to resist the lateral loads produced from natural forces, such as earthquakes and wind action, or from the type of structures, such as oil platforms and offshore wind turbines.
This research experimentally investigated the response of skirted footing resting on sandy soil of different states to lateral applications of loads on a small-scale physical model manufactured for this purpose. The parameters studied are the dista
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This paper presents the results of experimental investigations to predict the bearing capacity of square footing on geogrid-reinforced loose sand by performing model tests. The effects of several parameters were studied in order to study the general behavior of improving the soil by using the geogrid. These parameters include the eccentricity value, depth of first layer of reinforcement, and vertical spacing of reinforcement layers. The results of the experimental work indicated that there was an optimum reinforcement embedment depth at which the bearing capacity was the highest when single-layer reinforcement was used. The increase of (z/B) (vertical spacing of reinforcement layer/width of footing) above 1.5 has no effect on the re
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