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 study was done to investigate the impact of different nanoparticles on diesel fuel characteristics, Iraqi diesel fuel was supplied from al-Dura refinery and was treated to enhance performance by improving its characteristics. Two types of nanoparticles were mixed with Iraqi diesel fuel at various weight fractions of 30, 60, 90, and 120 ppm. The diesel engine was tested and run at a constant speed of 1600 rpm to examine and evaluate the engine's performance and determine emissions. In general, ZnO additives' performance analysis showed they are more efficient for diesel fuel engines than CeO. The performance of engine diesel fuel tests showed that the weight fraction of nanoparticles at 90 and 120 ppm give a similar performance,
... Show More
(1)
(5)
Adsorption experiments were carried out using two different low-cost sorbent materials, date seeds and olive seeds. These sorbents used as a single phase (not as mixture) to remove cadmium ions from simulated wastewater by adsorption process. The equilibrium time was found at 2 hr. The experiments include different parameters such sorbent type and weight and contact time. It was found that both of olive seed and date seed have approximately the same adsorption capacity (qm) with 15.644 mg/g and 15.2112 mg/g, respectively. Equilibrium isotherms and kinetic studies have been carried out. Langmuir isotherm model better fits the experimental data compared with the Freundlich isotherm for olive seed, while Freundlich isotherm fits for date se
... Show MoreSoil stabilization with stone powder is a good solution for the construction of subgrade for road way and railway lines, especially under the platforms and mostly in transition zones between embankments and rigid structures, where the mechanical properties of supporting soils are very influential. Stone powder often has a unique composition which justifies the need for research to study the feasibility of using this stone powder type for ground improvement applications. This paper presents results from a comprehensive laboratory study carried out to investigate the feasibility of using stone powder for improvement of engineering properties of clays.
The stone powder contains bassanite (CaSO4. ½ H
... Show MoreThe toxic lead additives to gasoline are no longer used in many countries around the world. Many other countries are now phasing out the lead in gasoline. Although the lead fuel is still in use in Iraq, several plans are considered to phase out the lead. The use of organic compounds to replace the lead additives in gasoline is considered now as an option in Iraqi refineries. The main objective of this project was preparation of premium gasoline, by blending of gasoline with Alternative additives (alcohol, aromatic) to enhancing octane number of Al-Doura gasoline pool. Improved gasoline was tested by ASTM standard method which includes octane number measuring by CFR engine analyzer. Gasoline pool RON (80) was used and selective components
... Show More
ِabstract:In this research we prepared nanofibers by electrospinning from poly (Vinyl Alcohol) /TiO2. The spectrum of the solution (Emission) was studied and found to be at 772 nm, several process parameters were such as concentration of TiO2 , and the effect of distance from nozzle tip to the grounded collector (gap distance). The result of the lower concentration of, the smaller the diameter of nanofiber is. Increasing the gap distance will affect nanofibers diameter.
In this paper the behavior of the quality of the gradient that implemented on an image as a function of noise error is presented. The cross correlation coefficient (ccc) between the derivative of the original image before and after introducing noise error shows dramatic decline compared with the corresponding images before taking derivatives. Mathematical equations have been constructed to control the relation between (ccc) and the noise parameter.