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 research was conducted to determine the feasibility of using adsorption process to remove boron from aqueous solutions using batch technique. Three adsorbent materials; magnesium, aluminum and iron oxide were investigated to find their abilities for boron removal. The effects of operational parameters on boron removal efficiency for each material were determined.
The experimental results revealed that maximum boron removal was achieved at pH 9.5 for magnesium oxide and 8 for aluminum and iron oxide. The percentage of boron adsorbed onto magnesium,aluminum and iron oxide reaches up to 90, 42.5 and 41.5% respectively under appropriate conditions. Boron concentration in effluent water after adsorption via magnesium oxide comply with th
Barium–doped TiO2 / n-Si photodetector was fabricated by spray pyrolysis exhibited visible enhancement responsivity profile with peak response at 600 nm flat response between 650 and 900 nm. The quantum efficiency was 30% and specific detectivity was 5x1012 W-1Hz1/2cm at peak response. The GaAlAs laser diode was used to estimate the rise time of the detector.
This study examines the opportunity presented by the COVID-19 pandemic for city planners and leaders to learn from the crisis and build resilient cities with long-term societal, economic, and environmental resilience against future disasters. The research focuses on the relationship between urban planning and policies and the extent of their resilience, particularly in response to pandemic-related disasters. The study evaluates the ability of the city of Baghdad to respond to the pandemic and identifies gaps in its resilience. The study uses the scorecard measurement instrument to examine the disaster resilience of cities, with a focus on governance and financial capability, disaster planning and preparedness, and disaster response
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In the name of of Allah the Merciful
Introduction:
Praise be to Allah, Lord of the Worlds, and prayers and peace be upon our master Muhammad and his family and companions.
After
I have looked at a part of the jurisprudence of Hajj jurisprudence, which is needed now, especially after it facilitated travel to perform Hajj and Umrah, so the need was an advocate and a list for writing in it, which is beneficial to Hajj, Umrah and the guide.
And this important part is the things that contravene the woman's man in the Hajj and after the search and tracking found that there are ten things that get the violati
... Show MorePhotocatalytic degradation of methylene blue was studied using CdS and ZnS as catalyst. The photocatalytic activity of the specimen was studied by exposing to UV-radiation. The result shows that the degradation efficiency of the dye for CdS micro-particles was 92% after 7 hours and for ZnS micro-particles was 88.29% for the same time interval.
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For design purposes, it`s necessary to know the compression rate of soil layers which might be happened when it`s subjected to effective stresses. Also, it`s essential to know the rate of flow through soil mass specially for the design of marine structures or earth embankment. These two important behavior could be predicted from the coefficient of consolidation (Cv) and the coefficient of permeability (k). This study shows the effect of cutback asphalt stabilization on Cv and k and other compressibility factors, the investigation was done for silty clay samples, specimens were prepared by mixing the soil with different percentage of asphalt from (0-10)% and subjected to one-dimensional consolidation test of 50mm diameter and 20mm height wer
... Show MoreBackground: Polyetheretherketone (PEEK) is a promising implant material due to its superior biomechanical strength. However, due to its hydrophobic nature and lack of cellular adhesion properties, it has poor integration with bone tissue. Methods: A fractional CO2 laser was used with various parameters for surface texturing of PEEK substrate to enhance its surface properties. An optical microscope and field-emission scanning electron microscope (FESEM) were used to examine the surface morphology of untextured and laser-textured samples. Energy dispersive X-ray spectroscopy (EDX) was performed to determine the effect of the laser on the microstructure of PEEK. Surface microroughness, atomic force microscopy (AFM), and wettability were invest
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Background: Thalassemia is a hereditary anemia resulting from defects in hemoglobin production. ?- thalassemia caused by decrease in the production of ?- globin chains affect multiple organs and is associated with cranio-oro-facial deformity which include prominent cheek bones and protrusive premaxilla with depression of the nasal bridge often referred to as “rodent or chip-munk face” with small mandible and Cl.II skeletal relationship. This study aimed to investigate cephalometric craniofacial parameters (skeletal) of ?- thalassemic major patients by using computed tomography and to compare findings with a group of healthy patients in the same age group. Subject, Materials and Method: The study included (40) patients with ?- thalassemi
... Show MoreAbstract:Porous Silicon (PSi) has been produced in this work by using Photochemical (PC) etching process by using a hydrofluoric acid (HF) solution. The irradiation has been achieved using quartz- tungsten halogen lamp. The influence of various irradiation times on the properties of PSi اmaterial such as layer thickness, etching rate and porosity was investigated in this work too. The XRD has been studied to determine the crystal structure and the crystalline size of PSi material