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.
The identity of the cultural identity of the party (the ego and the other) during a series of questions subject to the transformations of history and the process of culture, the search of identity and its characteristics within the novel discourse calls to address the cultural impact communication discourse aims to reveal the functional and intellectual benefits that contributed to the formation of cultural identity, and stand at the most important manifestations And the secretions that mimic a world remains part of it present in the imagination of the producer of the text is moving in accordance with the holistic perception of the world embedded between the lines of the trial.The question of identity as an intellectual dimension in orde
... Show MoreBackground: Scientific education aims to be inclusive and to improve students learning achievements, through appropriate teaching and learning. Problem Based Learning (PBL) system, a student centered method, started in the second half of the previous century and is expanding progressively, organizes learning around problems and students learn about a subject through the experience of solving these problems.Objectives:To assess the opinions of undergraduate medical students regarding learning outcomes of PBL in small group teaching and to explore their views about the role of tutors and methods of evaluation. Type of the study: A cross-sectional study.Methods: This study was conducted in Kerbala Medical Colleges among second year students
... Show MoreResearch summarized in applying the model of fuzzy goal programming for aggregate production planning , in General Company for hydraulic industries / plastic factory to get an optimal production plan trying to cope with the impact that fluctuations in demand and employs all available resources using two strategies where they are available inventories strategy and the strategy of change in the level of the workforce, these strategies costs are usually imprecise/fuzzy. The plant administration trying to minimize total production costs, minimize carrying costs and minimize changes in labour levels. depending on the gained data from th
... Show More
Praise be to God, and may blessings and peace be upon our master and Prophet Muhammad and those who follow him, and may God be pleased with him
Taha is my guardian and whoever follows their path until the Day of Judgment. And after... The book (The Treasure in the Ten Recitations), written by Abu Muhammad Abdullah bin Abd al-Wasiti, who died in the year 710 AH, is considered one of the important books in recitations: because it included the universal custom that it contained in the books Al-Taysir by Al-Dani and Al-Irshad by Al-Falanisi, as the first of them was specialized.
Satisfy the second with the ten readings
May God bless my time, through His grace and generosity, to achieve this treasure and to publish it
... Show MoreZnO organic hybrid junction (electroluminescence EL device) was fabricated using phase segregation method. ZnO-nanoparticle (NPs) was prepared as a colloidal by self–assembly method of Zinc acetate solution with KOH solution. Nanoparticle is employed to form organic-inorganic hybrid film and generate white light emission, while N,N’–diphenyl-N,N’ –bis(3-methylphenyl)-1,1’-biphenyl 4,4’-diamine (TPD) and polymethyl methacrylate (PMMA) are adopted as the organic matrices. ZnO NPs was used to fabricate TPD: PMMA: ZnO NPs hybrid junction device. The photoluminescence (PL) and electroluminescence (EL) spectra of the TPD: PMMA: ZnO NPs hybrid device provided a broad emission band covering entirely the visible spectrum (∼350-∼700
... Show More
(4)
(7)
One of the most demanded studies is wind turbine site assessment. It is difficult to build a simulation program because of the many variables that affect the wind speed and direction. The procedure of this research depend on two approaches, the Wind Atlas Analysis model and the Inverse Distance Wait interpolation. These procedures give the estimated annual energy production for each turbine (V82) with 82m blades diameter at 70m hub heights. The output at this location for each turbine is about (4.3 GWh). The studied area is about 20x20km2 and could be plant at least 600 turbine and have about 2500 GWh of annual energy production.
Furfural is one of the one of pollutants in refinery industrial wastewaters. In this study advanced oxidation process using UV/H2O2 was investigated for furfural degradation in synthetic wastewater. The results from the experimental work showed that the degradation of furfural decreases as its concentration increases, reaching 100% at 50mg/l furfural concentration and increasing the concentration of H2O2 from 250 to 500 mg/l increased furfural removal from 40 to 60%.The degradation of furfural reached 100% after 90 min exposure time using two UV lamps, where it reached 60% using one lamp after 240 min exposure time. The rate of furfural degradation k increased at the pH and initial concentratio
... Show MorePseudomonas aeruginosa, a ubiquitous environmental organism, is a difficult-to-treat opportunistic pathogen due to its broad-spectrum antibiotic resistance and its ability to form biofilms. In this study, we investigate the link between resistance to a clinically important antibiotic, imipenem, and biofilm formation. First, we observed that the laboratory strain P. aeruginosa PAO1 carrying a mutation in the oprD gene, which confers resistance to imipenem, showed a modest reduction in biofilm formation.We also observed an inverse relationship between imipenem resistance and biofilm formation for imipenem-resistant strains selected in vitro, as well as for clinical isolates.We identified two clinical isolates of P. aeruginosa from the sputum
... Show More
(30)
(24)
KE Sharquie, AA Al-Nuaimy, FA Al-Shimary, Saudi medical journal, 2005 - Cited by 20
(6)