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.
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
Physical adsorption by nitrogen gas was studied on seven commercial platinum reforming catalysts (RG-402, RG-412, RG-432, RG-451, RG 422,RG-482, PS-10), four prepared platinum catalysts (0.1%Pt/alumina, 0.2 %Pt/alumina, 0.45 %Pt/alumina and 0.55% Pt/alumina), and -alumina support. Physical adsorption was carried out by using Accelerated Surface Area and Porosimetry (ASAP 2400 device) at 77 K . The results indicate that the surface area in genaral decreases with increasing platinum percentage, high platinum loaded (0.45% and 0.55%) it was found that the percent increasing in surface area was lower than those obtained for low platinum loaded catalysts , and at very higher platinum loading 0.6 %Pt , some reduction in surface area was
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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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One 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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This Action research aimed at Assisting Students of Faculty of Educational Sciences at Al-Quds Open University to design computerized lessons using the Power Point software and according to ADDIE model. The study sample consisted of 40 students who were taking a course titled Technology of Education during the second semester of the 2014-2015 academic year and three academic instructors . To collect the required date , the researchers used focus group technique and structured interviews to get information from the 40 students and the three academic instructors involved in the course Technology of Education in QOU /Nablus Branch. In addition to these methods, a workshop with a guiding checklist was employed t
... Show MoreThis 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
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