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.
in this work the polymides were prepared as rthemally stable polymers by diffrent ways
Background: The present study aimed to determine the influence of the different types of mouth wash on discoloration of different orthodontic ceramic, sapphire brackets and adhesives. Materials and methods: The sample composed of 120 ceramic brackets and 120 sapphire brackets, the brackets were divided according to bond material into three groups of 40 brackets include unbounded brackets, chemically cured (no-mix) bonded brackets and Light cured bonded brackets all these groups were further subdivided according to mouth wash type into three groups with 10 brackets each which include; Listerine, cetrimide, chlorhexidine 0.2%, and one control group which immersed in artificial saliva; then Staining measurements were performed with UV-Visibl
... Show MoreDuring the last decade, there has been a concern about the relation between aluminum residuals in treated water and Alzheimer disease, and more interest has been considered on the development of natural coagulants. The present study aimed to investigate the efficiency of alum as a primary coagulant in conjunction with mallow, Arabic gum and okra as coagulant aids for the treatment of water samples containing synthetic turbidity of kaolin. Jar test experiments were carried out for initial raw water turbidities 100, 200 and 500 (NTU). The optimum doses of alum, mallow, Arabic gum and okra were 20, 2, 1 and 1 mg/L for100 NTU turbidity level, 35, 4, 2 and 3 mg/L , for 200NTU turbidity level and 50, 8, 10 and 8 mg/L for 500 NTU turbidity leve
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Phenol oxidation by Fenton's reagent (H2O2 + Fe+2) in aqueous solution has been studied for the purpose of learning
more about the reactions involved and the extent of the oxidation process, under various operating conditions. An initial
phenol concentration of 100 mg/L was used as representative of a phenolic industrial wastewater. Working temperature
of 25C was tested, and initial pH was set at 5.6 . The H2O2 and the Fe+2 doses were varied in the range of
(H2O2/Fe+2/phenol = 3/0.25/1 to 5/0.5/1). Keeping the stirring speed of 200 rpm.
The results exhibit that the highest phenol conversion (100%) was obtained under (H2O/Fe+2/phenol ratio of 5/0.5/1)
at about 180 min. The study has indicated that Fenton's oxidation i
The MTX was converted to MTX nanoparticles by the modified method based on changing the pH gradually . For the first time MTX NPs+Meropenem complex were prepared and evaluated as a potential tool to overcome antimicrobial resistance and to improve pharmacokinetics of the drug, the results showed that the antibacterial activity of complex (MTX NPs plus MEM) has increased (from 1( µg/ml) to >0.5( µg/ml) for p1 , from 2( µg/ml) to 1( µg/ml) for p10 and from 8( µg/ml) to 4( µg/ml) for p48).
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Gypseous soil is a collapsible soil, which causes large deformations in buildings that are constructed on it. Various methods have been used to minimise this effect, such as replacing the gypseous soil or using soil stabilisation (grouting or soil improvement). This study was carried out on four types of gypseous soils that have different properties and various gypsum contents. The testing was carried out on remoulded samples to evaluate the compressibility of gypseous soil under different conditions. The samples were grouted with acrylate liquid. The relationships between the injection pressure and the radius of flow, between time of injection and radius of flow, and between time and quantity of acrylate liquid are investigated on
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This research dealt with shedding light on the nature of material misrepresentations, in addition to knowing the extent to which the quality of accounting information systems contributes to reducing material misrepresentations On the theoretical side, a number of sources were relied upon in dealing with the research problem and presentation of the topic, while in the practical side, it was relied on the questionnaire form, where the research sample was (accountants and auditors), where 50 forms were distributed and 50 were received, and the data was analyzed and hypotheses tested through the program Statistical spss to show the relationship between the variables. The research reached a number of conclusions, the most important of which is t
... Show MoreOne of the challenging issues encountered during drilling operations is the lost circulation. Numerous issues might arise because of losses, such as wasting of time and higher drilling cost. Several types of lost circulation materials have been developed and are being used to limit mud losses and avoid associated issues. Each solution has benefits and drawbacks.
In this study, a core flooding test was performed to study the effectiveness of polyacrylamide (PAM) granular gel on the reduction of the circulation lost. One common type of fracture characteristic is fractures with tips, commonly known as partially open fracture (POF). However, PAM gel therapy in POFs received little attention in prior research. Models of partly open fra
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