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.
Background: Avascular necrosis (AVN) is defined as cellular death of bone components due to interruption of the blood supply; the bone structures then collapse, resulting in bone destruction, pain, and loss of joint function. AVN is associated with numerous conditions and usually involves the epiphysis of long bones, such as the femoral head. In clinical practice, AVN is most commonly encountered in the hip. Early diagnosis and appropriate intervention can delay the need for joint replacement. However, most patients present late in the disease course. Without treatment, the process is almost always progressive, leading to joint destruction within 5 years.Treatment of a vascular necrosis depends mainly on early diagnosis which mainly base
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Effluent from incompetent wastewater treatment plants (WWTPs) contains a great variety of pollutants so support water treatments are essential. The present work studies the removal of phosphate species from aqueous solutions by adsorption on to spherical Calcined Sand -Clay mixture (CSCM) used a natural, local and low-cost adsorbent. Batch experiments were performed to estimate removal efficiency of phosphate. The adsorption experiments were carried out as function of pH, dose of adsorbent, initial concentration, temperature and time of adsorption. The efficient removal was accomplished for pH between 10 and 12. The experimental results also showed that the removal of phosphate by (CSCM) was rapid (the % removal 98.9%, 92%, 90%, 89% in 6
... Show MorePure and doped TiO 2 with Bi films are obtained by pulse laser deposition technique at RT under vacume 10-3 mbar, and the influence of Bi content on the photocvoltaic properties of TiO 2 hetrojunctions is studied. All the films display photovoltaic in the near visible region. A broad double peaks are observed around λ= 300nm for pure TiO 2 at RT in the spectral response of the photocurrent, which corresponds approximately to the absorption edge and this peak shift to higher wavelength (600 nm) when Bi content increase by 7% then decrease by 9%. The result is confirmed with the decreasing of the energy gap in optical properties. Also, the increasing is due to an increase in the amount of Bi content, and shifted to 400nm when annealed at 523
... Show MoreA ventricular septal defect (VSD) is defined as a communication between the left and right ventricles or between the left ventricle and the right atrium. VSDs are amongst the most common abnormalities of the heart. They can be present in isolation or in association with other congenital cardiac abnormalities. This is study done with the aim to evaluate the types, size, associated CHD with ventricular septal defect in children and adolescent in two cardiac centers (Medical City Complex cardiac clinics, Ibn Al Nafaes teaching hospital) in Baghdad - Iraq
has experienced a step-change since the inception of ambient mass spectrometry removed the requirement for samples to be investigated under vacuum conditions. Approaches based on surface– plasma interactions are especially promising, including PADI. Whilst the mechanisms involved in generating PADI spectra still need to be unravelled, PADI shows significant promise to become a valuable and versatile tool in the instrumental arsenal available to the surface analyst
Corrosion- induced damage in reinforced concrete structure such as bridges, parking garages, and buildings, and the related cost for maintaining them in a serviceable condition, is a source of major concern for the owners of these structures.
Fly ash produced from south Baghdad power plant with different concentrations (20, 25 and 30) % by weight from the cement ratio were used as a corrosion inhibitor as a weight ratio from the cement content.
The concrete batch ratio under study was (1:1.5:3) cement, sand and gravel respectively which is used in Iraq. All the raw materials used were locally manufactured.
Concrete slabs (250x250x70) mm dimensions were casted, using Poly-wood molds. Two steel bars were embedded in the central po
In this study, the optimum conditions for COD removal from petroleum refinery wastewater by using a combined electrocoagulation- electro-oxidation system were attained by Taguchi method. An orthogonal array experimental design (L18) which is of four controllable parameters including NaCl concentration, C.D. (current density), PH, and time (time of electrolysis) was employed. Chemical oxygen demand (COD) removal percentage was considered as the quality characteristics to be enhanced. Also, the value of turbidity and TDS (total dissolved solid) were estimated. The optimum levels of the studied parameters were determined precisely by implementing S/N analysis and analysis of variance (ANOVA). The optimum conditions were found to be NaCl = 2.5
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Canonical correlation analysis is one of the common methods for analyzing data and know the relationship between two sets of variables under study, as it depends on the process of analyzing the variance matrix or the correlation matrix. Researchers resort to the use of many methods to estimate canonical correlation (CC); some are biased for outliers, and others are resistant to those values; in addition, there are standards that check the efficiency of estimation methods.
In our research, we dealt with robust estimation methods that depend on the correlation matrix in the analysis process to obtain a robust canonical correlation coefficient, which is the method of Biwe
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