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.
This purpose of the research is to test liquidity ratios to assess bank liquidity risks represented by liquidity ratios (current assets / current liabilities, current assets / total deposits, current assets / total assets, cash credit / total deposits, liquidity coverage ratio LCR, net stable financing ratio NSFR). This research involves evaluating these risks in banks via these ratios, and reveal the most important means used to solve these risks, including the capital adequacy ratio under the Basel II decisions and for selected period (2017-2019).The research reached the most important conclusion, which is the bank sample did not fall into bank liquidity risks throughout the years of research. Tracking specific ratio with adequ
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In this research, we dealt with the study of the Non-Homogeneous Poisson process, which is one of the most important statistical issues that have a role in scientific development as it is related to accidents that occur in reality, which are modeled according to Poisson’s operations, because the occurrence of this accident is related to time, whether with the change of time or its stability. In our research, this clarifies the Non-Homogeneous hemispheric process and the use of one of these models of processes, which is an exponentiated - Weibull model that contains three parameters (α, β, σ) as a function to estimate the time rate of occurrence of earthquakes in Erbil Governorate, as the governorate is adjacent to two countr
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Coagulation - flocculation are basic chemical engineering method in the treatment of metal-bearing industrial wastewater because it removes colloidal particles, some soluble compounds and very fine solid suspensions initially present in the wastewater by destabilization and formation of flocs. This research was conducted to study the feasibility of using natural coagulant such as okra and mallow and chemical coagulant such as alum for removing Cu and increase the removal efficiency and reduce the turbidity of treated water. Fourier transform Infrared (FTIR) was carried out for okra and mallow before and after coagulant to determine their type of functional groups. Carbonyl and hydroxyl functional groups on the surface of
... Show MoreThe use of Near-Surface Mounted (NSM) Carbon-Fiber-Reinforced Polymer (CFRP) strips is an efficient technology for increasing flexural and shear strength or for repairing damaged Reinforced Concrete (RC) members. This strengthening method is a promising technology. However, the thin layer of concrete covering the NSM-CFRP strips is not adequate to resist heat effect when directly exposed to a fire or at a high temperature. There is clear evidence that the strength and stiffness of CFRPs severely deteriorate at high temperatures. Therefore, in terms of fire resistance, the NSM technique has a significant defect. Thus, it is very important to develop a set of efficient fire protection systems to overcome these disadvantages. This pape
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It is commonly known that Euler-Bernoulli’s thin beam theorem is not applicable whenever a nonlinear distribution of strain/stress occurs, such as in deep beams, or the stress distribution is discontinuous. In order to design the members experiencing such distorted stress regions, the Strut-and-Tie Model (STM) could be utilized. In this paper, experimental investigation of STM technique for three identical small-scale deep beams was conducted. The beams were simply supported and loaded statically with a concentrated load at the mid span of the beams. These deep beams had two symmetrical openings near the application point of loading. Both the deep beam, where the stress distribution cannot be assumed linear, and the ex
... Show MoreThe research aims to clarify the importance of adoption of International Accounting Standard No. (12) "Income Taxes" as a tool for the measurement and disclosure of income taxes in the financial statements، and how to deal with the differences that arise as a result of difference in net profit accounting for net tax profit ،The problem of the research focused on the disparity between the income tax estimate in Iraq in accordance with the accounting standards and financial reporting and assessment of income tax in accordance with the tax laws and legislation, this discrepancy has led to the emergence of differences between accounting profit and tax profit (temporary differences and permanent differences) and these differences of w
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The use of different materials in the art of ceramics is considered a new form of contemporary philosophical trends. That was introduced to art as a result of societal changes and transformations and rapid technological development. And it plays a very essential part in the beauty of the artistic structure. The contrast of using different materials in ceramics is considered a part of the old historical achievements since the art of ceramics used to follow strict standards. Which does not apply to contemporary ceramic, Because recently, it has become free from any religious and social control and created a whole new intellectual context, heading to new horizons in which it works with the newly added materials as a strategy to ensure the a
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Scientists have mastered the codification of the hadeeth and authorship in it, and walked in a variety of courses, including what is known when the late books seal books, which is inclined by Sheikh Sheikh students in the last Council is reading a book of the books of the year or so, and mention a party from the translation of the book owner After that methodology of what he sees important, then speak to the last hadeeth in the book Sindh and Manta, and sometimes market attribution to the author of the book as did Suleiman al-Jamal (God's mercy) deceased in 1204 AH, in this seal on the true Imam Bukhari Which we will investigate and publish. (God willing).
This study was aimed to conduct one of the vertical garden systems , selecting suitable plant species that with stand the climate conditions of Baghdad city in outer space to determine the appropriate growing medium for the (LWS), and to assess the impact of spraying with potassium silicate on the resistance of the cultivated plants to heat stresses . The study carried out at at Al-Batool Park of (Al-Kadhimiya Holy City). Two experiments were carried out, each one with a different plant species, including Wedelia trilobata and Tradescantia pallida, during the winter season of 2021 and summer season of 2022. The experiments were designed using a split block design. The experiments included two factors, the first being the growing med
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