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 Rafidian artist discussed the headdresses of his idols with a varied scholarly momentum, so each idol had its own cover as this door of diversity contributed to the enrichment of Rafidian thought and full knowledge of their ideas and beliefs consistent with their multiple symbolic connections such as architecture, for example. The previous one, if not its entirety.
A research such as this (the discursive connections to the head-covers of the deities of the Mesopotamian civilization) aims to clarify the confusion that occurs through four chapters: The first chapter included: the research problem, the importance of research and the need for it, the objectives of the research, the temporal, spatial and objective limits of research, a
Periodontitis is a chronic inflammatory disease resulted from aggravated immune response to a dysbiotic subgingival microbiota of a susceptible host. Consequences of periodontitis are not only limited to the devastating effect on the oral cavity but extends to affect general health of the individual and also exerts economic burdens on the health systems worldwide. Despite these serious outcomes of periodontitis; however, they are avoidable by early diagnosis with proper preventive measures or non-invasive interventions at earlier stages of the disease. Clinically, diagnosis of periodontitis could be overlooked due to certain limitations of the conventional diagnostic methods such as periodontal charting and radiographs. Utilization of re
... Show MoreTensile strength is a critical property of Hot Mix Asphalt (HMA) pavements and is closely related to distresses such as fatigue cracking. This study aims to evaluate methods for assessing fatigue cracking in Asphalt Concrete (AC) mixes. In order to achieve optimum density at different binder contents, the mixes were compressed using a gyratory compactor. Tensile strength was assessed using the Indirect Tensile (IDT) and Semi-Circular Bend (SCB) tests. The results showed that the tensile strength measured by the SCB test was consistently higher than that measured by the IDT test at 25 °C. In addition, the SCB test showed a stronger correlation between increasing binder content and tensile strength. For binder contents ranging from 4
... Show MoreThe purpose of this interview study was to explore teachers’ perceptions of Response to Intervention (RtI) implementation in their school. Particularly, the study explored teachers’ knowledge of RtI, teachers’ perceptions of RtI their intervention/instruction in school, and teachers’ suggestions of RtI implementation in their school. The study design was a qualitative interview in nature and data were collected from face-to-face interviews with four teachers in one school. The findings revealed that RtI means to identify students’ problems; the positive teachers’ perceptions of their implementation included: (a) students who demonstrate progress through RtI are those who receive private education services, (b) progress monito
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1- The degree of self-control of the educational counselors.
2- The level of work pressures that educational counselors are exposed to from their point of view.
3- The significance of the differences in the degree of self-control and work pressures according to the gender variable (male / female).
4- The relationship between self-control and work stress for the sample as a whole.
The current research was limited to educational counselors of both sexes in Anbar Governorate, Ramadi District, affiliated to the Anbar Education Directorate. The researcher adopted the steps of the relational descriptive approach to achieve the research objectives. The current research community consists of (100) m
... Show MoreThe aim of the current research is to study a topic from the Qur’anic topics, few have researched it and realized its content, so people knew it in one name in the Qur’an in another name, and due to the ancientity of the topic and its contemporaneity, I wanted to write about it. The research has an introduction, three demands, and a conclusion with the most important results of the research:
As for the introduction: It was to indicate the importance of the topic and an optional reason for it.
As for the first requirement: it included the definition of reasoning, its divisions, and its characteristics.
As for the second requirement, it was to indicate the meaning, types, and methods of labeling it.
As for the third require
The issue of the development of Qur'anic studies for the tasks, and the first thought of minds and multiple understandings, and the most precious ideas, and the alternatives were floated, and varied visions, especially as we live in an era exploding knowledge, and complicate secretions, and scramble his ideas, and to devise intellectual approaches To achieve the witnesses of civilization in the words of the Almighty (to be martyrs on the people) Surat Al - Baqarah / 143 attendance and participation in the achievement and a positive interaction with the participants of humanity and civilization in the light of the meaning (to know) rooms / 13.
Therefore, we must emerge from the one-dimensional view of the Koran to the complex mindset t
Walkability as one of the Planning Treatments to Face Epidemics in Cities
Aggregate production planning (APP) is one of the most significant and complicated problems in production planning and aim to set overall production levels for each product category to meet fluctuating or uncertain demand in future. and to set decision concerning hiring, firing, overtime, subcontract, carrying inventory level. In this paper, we present a simulated annealing (SA) for multi-objective linear programming to solve APP. SA is considered to be a good tool for imprecise optimization problems. The proposed model minimizes total production and workforce costs. In this study, the proposed SA is compared with particle swarm optimization (PSO). The results show that the proposed SA is effective in reducing total production costs and req
... Show MoreThis paper examines the change in planning pattern In Lebanon, which relies on vehicles as a semi-single mode of transport, and directing it towards re-shaping the city and introducing concepts of "smooth or flexible" mobility in its schemes; the concept of a "compact city" with an infrastructure based on a flexible mobility culture. Taking into consideration environmental, economical and health risks of the existing model, the paper focuses on the four foundations of the concepts of "city based on culture flexible mobility, "and provides a SWOT analysis to encourage for a shift in the planning methodology.