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 use of destructive weapons in wars without restrictions and controls, which eat green and dry land, pollute the environment and cause genocide, has become the problem of the times.
International conventions for the protection of the environment during armed conflicts are characterized by generality, ambiguity, and open to interpretation by the participating states in the agreement, and each state interprets these texts to serve its interests, but the Islamic Sharia stipulates the prohibition of the use of these comprehensive destructive weapons in an unambiguous manner, As stated in the Holy Quran:
... Show MoreThe past decades have witnessed a development in the concept of corporate governance and the transformation of a concept that is limited to large companies listed in capital markets in major economies to an issue that concerns all business activities in the public and private sectors in both large and small countries. The aim of this research is to propose a guide to the mechanisms and rules of governance in the municipal institutions that contributes to the activation of the internal control system to reduce the fraud and manipulation of this activity. Institutions. The research was based on the hypothesis that the implementation of the principles and rules of governance in municipal institutions lead to the contribution of the activati
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In this study, the concentrations of uranium for four species of plants; Spinacia, Brassica Oleracea, BEASSICA Oleracea Var Capitata and Beta Vulgaris were measured in addition to the measurement of uranium concentrations in the selected soil by calculating the number of significant traces of alpha in CR-39. The 2.455 Bq/kg in Spinacia plant were the highest concentration while the lowest concentration of uranium were 1.91 Bq/kg in BEASSICA Oleracea Var Capitata plant. As for the transfer factor, the highest value 0.416 were found in Spinacia plant and the lowest value 0.323 were found in BEASSICA Oleracea Var Capitata plant. The uranium in the models studied in it did not exceed the international limit, according to the International Atomi
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The current research aims to identify the time-management skills based on the post-test of the experimental group as well as to examine the effect of a training program on developing the skills of managing time among the study sample. To achieve the research objectives, the researcher designed a scale of time management skill included (30) paragraphs. The research reached that the training program is significantly effective in managing and organizing time. There are statistically significant differences in pre-posttest between the experimental and control groups.
Near surface mounted (NSM) carbon fibers reinforced polymer (CFRP) reinforcement is one of the techniques for reinforcing masonry structures and is considered to provide significant advantages. This paper is composed of two parts. The first part presents the experimental study of brick masonry walls reinforced with NSM CFRP strips under combined shear-compression loads. Masonry walls have been tested under vertical compression, with different bed joint orientations 90° and 45° relative to the loading direction. Different reinforcement orientations were used including vertical, horizontal, and a combination of both sides of the wall. The second part of this paper comprises a numerical analysis of unreinforced brick masonry (URM) wa
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Pollution of the aquatic environment and the depletion of the natural resource cause imbalance in the natural balance of the river environment and contributes to the deterioration of life and the killing of living organisms. Most of the old and modern cities and urban centers were set up close to the rivers because water enters the main lifeblood and all its facilities. The proximity of cities to rivers caused environmental problems resulting from the dumping of residues of these cities to a large and continuous, these wastes include all uses of the city (industrial, agricultural, residential and commercial) and others. The accumulation of these wastes inside the rivers water kills life and makes them unsuitable for various uses to bury
... Show MoreThis research aims to find out the extent the reflection of tacit knowledge dimensions (experience, skill, intuition, the ability to think) on Organizational performance of the offices of inspectors general dimensions (internal processes, growth and learning the focus, the focus on the customer) and the measurement and analysis of the type of impact the tacit knowledge of auditors on performance Organizational in inspectors general offices, the research seeks to diagnose the extent of awareness of Office Management knowledge implicit and the attention span of the administration in determining levels and performance levels, and the resolution means the main information-gathering adopted by the researcher, which, as well as his exp
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The objective of this study is to evaluate the level of parathyroid hormone, Co enzyme Q and total antioxidant status in serum’s women with fibromyalgia syndrome firstly, then to demonstrate if these biochemical markers affected by age and obesity.
This study was performed at Rheumatology and Rehabilitation Consultation Unit in Baghdad Teaching Hospital. Venous blood sample were drawn from (59) female with FMS and (30) control (without FMS). The serum was obtained after on standing in order to coagulate then centrifuged. The mean age± SD of FMS group was (42.22±15.34) years and for control was (40.7±18.22) years. Those participants were subdivided into four different groups acc
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A seemingly uncorrelated regression (SUR) model is a special case of multivariate models, in which the error terms in these equations are contemporaneously related. The method estimator (GLS) is efficient because it takes into account the covariance structure of errors, but it is also very sensitive to outliers. The robust SUR estimator can dealing outliers. We propose two robust methods for calculating the estimator, which are (S-Estimations, and FastSUR). We find that it significantly improved the quality of SUR model estimates. In addition, the results gave the FastSUR method superiority over the S method in dealing with outliers contained in the data set, as it has lower (MSE and RMSE) and higher (R-Squared and R-Square Adjus
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