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.
A nano manganese dioxide (MnO2) was electrodeposited galvanostatically onto a carbon fiber (CF) surface using the simple method of anodic electrodeposition. The composite electrode was characterized by field emission scanning electron microscopy (FESEM), and X-ray diffraction (XRD). Very few studies investigated the efficiency of this electrode for heavy metals removal, especially chromium. The electrosorption properties of the nano MnO2/CF electrode were examined by removing Cr(VI) ions from aqueous solutions. NaCl concentration, pH, and cell voltage were studied and optimized using the Box-Behnken design (BDD) to investigate their effects and interactions on the electrosorption process. The results showed that the
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Single Walled Carbon nanotubes (SWCNTs), as nano-needle structures, are good candidates as nanocarrier delivery systems that carry drug to the site of action. They are good due to their unique pharmaceutical properties. Teniposide is an anticancer drug, which is widely used, but it has a problem of low solubility. In this study, to improve the properties of carbon nanotubes, pre-functionalization of carbon nanotubes via carboxylation with strong acids has been performed and then functionalized through attaching them to the polymer and copolymer. Concurrently, a proper polymer-copolymer combination has been selected by the UV-Visible spectrometer at 880nm. It is selected based on the qualitative dispersibility analysis, the visual observa
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Humans knew writing and to blog motivated by the need for registration and documentation, and tried from the very beginning of research to find the most suitable material for this purpose, he used many different materials in form, nature, and composition, so it is written on the mud by the ancient Sumerian people in different forms and when the text is long Numbered as the pages of the book at the present time, this research will deal with the damage to manuscripts and then find ways to address them.
This paper tackles with principal component analysis method (PCA ) to dimensionality reduction in the case of linear combinations to digital image processing and analysis. The PCA is statistical technique that shrinkages a multivariate data set consisting of inter-correlated variables into a data set consisting of variables that are uncorrelated linear combination, while ensuring the least possible loss of useful information. This method was applied to a group of satellite images of a certain area in the province of Basra, which represents the mouth of the Tigris and Euphrates rivers in the Shatt al-Arab in the province of Basra.
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The research dealt with two variables first in the field of human resources represented by the empowerment of workers and second in operations through improved process in the framework of standards Quality Award European containing nine basic criteria (Leadership, Strategy, partnerships and resources, the results of the individuals, the results of the customer, the results of the community), including human resources and operations has been selected and the Ministry of Industry and Minerals as a community to search , which covered most of the industrial sectors of Iraq through the selection of a single company of every industrial sector and thus became the research sample (6 ) industrial companies in addition to the C
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Sara and other kid's Agony: - Back to Innocence to Save Iraq
Oil sector is one of the most important sectors affecting the ecological balance, as activity contributes to the oil companies to influence their working environment, both during the oil exploration and extraction process or during transfer from one place to another process. We will try through this research put an environmental audit program proposal takes into account all the financial aspects, commitment and performance, according to the laws and regulations and agreements as well as relevant international standards, was based on research on the premise that the development of an environmental proposal auditing program that includes environmental controls on oil industry phases which helps reduce or minimize environmental pollutants B
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A research study in which a methodology for quality indicators that can be adopted to evaluate the educational process in educational institutions within a specific strategy helps individuals in charge of educational education to make appropriate decisions based on accurate and properly approved plans to achieve successful outcomes.
These indicators can be used to judge the quality of educational institutions in order to improve, improve and develop them. This study has concluded the necessity of putting quality into actual application in order to benefit from it in evaluating the future action of Iraqi educational institutions.
The external changes brought about by technology and family life have made the
... Show MoreSome geological phenomena as landslides and the mobilization of the accumulated rocks or soil are discussed in this research by using projectiles that cause mobility and falling of these land masses which are present at the top of mountains and edges of roads and streets to avoid accidents and human disasters which will occur if they are left falling by effect of climate or vibrating factors that are produced by performing dams, bridges and reservoirs. According to the different divisions of land masses groups, primary and secondary, which depend on type of movement and material arrangement that form the mobile masses, this research had shown the effect of projectiles for every type of cannons on the mobility of every groups of these rocks
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The Voluntary Obedience has great importance for the modern taxes systems and its management and this is meant the taxpayer whom in charge to pay of his taxes obligations voluntarily , he is very known of himself whereas he prepared his finishing accountings and present them as samples prepared by taxes management and settle the tax sum directly according to specified income , which has an impact to find end to tax evasion as result lead to increase the tax income and achieve the justice for the taxpayer and the state treasury