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 population studies are one of the difficult tasks facing the world in all periods. most of the researchers and who have relationship to population policies and development plans, may have succumbed to the idea that the population problem is based and confined mainly in the rate of increase in population, or the so – called population explosion, and not the content because of its pressure on resources and there is no problem of population if the resources are available and therefore no need for the development and implementation of population policies in any way . While the population policies here should take a range of general and comprehensive in every respect to population and demographic phenomena distribution, not only
... Show MoreContemporary art has been widely affected by technology, and ceramics production is no exception. As an ancient art that originates from clay and other humble materials found in the ground, ceramics is considered one of the most adaptable art forms. Once it is realised how flexible ceramics as a material is, it can be easily altered into endless forms and shapes. Therefore, it is vital for ceramics practitioners to find a relationship between this wonderful material and the media of contemporary art, culture and modelling software or technology in general so that they can take their deformable art pieces to a whole new level. Such a relationship is worth investigating. Thus, for the purposes of this research, several ceramic pieces were
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The term of ability (Al qoudra) is of the common terms which used by speech scientists to relate to one of the important verbal issues which called “Fate and destiny”. the issues of fate and destiny has been raised by Muslims since the dawn of Islam and It was researched among speech scientists, there are many opinions about this issues as the man can do or leave anything or he forced to do something that mean he hasn’t ability.
Also the term was used by jurists and they mention to the ability conditions (Assigning the Divine) and when this conditions are not available that means the man is not commissioning, the conditions are Mind, puberty and other conditions which mentioned in the books of jurisp
... Show MoreCantilever beams are used in many crucial applications in machinery and construction. For example, the airplane wing, the microscopic probe for atomic force measurement, the tower crane overhang and twin overhang folding bridge are typical examples of cantilever beams. The current research aims to develop an analytical solution for the free vibration problem of cantilever beams. The dynamic response of AISI 304 beam represented by the natural frequencies was determined under different working surrounding temperatures ((-100 ℃ to 400 ℃)). A Matlab code was developed to achieve the analytical solution results, considering the effect of some beam geometrical dimensions. The developed analytical solution has been verified successful
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Water scarcity is one of the most important problems facing humanity in various fields such as economics, industry, agriculture, and tourism. This may push people to use low-quality water like industrial-wastewater. The application of some chemical compounds to get rid of heavy metals such as cadmium is an environmentally harmful approach. It is well-known that heavy metals as cadmium may induce harmful problems when present in water and invade to soil, plants and food chain of a human being. In this case, man will be forced to use the low quality water in irrigation. Application of natural materials instead of chemicals to remove cadmium from polluted water is an environmental friendly approach. Attention was drawn in this research wor
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X-ray diffractometers deliver the best quality diffraction data while being easy to use and adaptable to various applications. When X-ray photons strike electrons in materials, the incident photons scatter in a direction different from the incident beam; if the scattered beams do not change in wavelength, this is known as elastic scattering, which causes amplitude and intensity diffraction, leading to constructive interference. When the incident beam gives some of its energy to the electrons, the scattered beam's wavelength differs from the incident beam's wavelength, causing inelastic scattering, which leads to destructive interference and zero-intensity diffraction. In this study, The modified size-strain plot method was used to examin
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End Stage Renal Disease is a well-known global public health problem. Maintenance hemodialysis is considered a life-saving treatment for patients with such disease. This treatment method that requires patients to be adherent to hemodialysis attendance, dietary and fluid recommendations as well as adherence to prescribed medications to ensure success. The aim of the current study was to assess adherence, perception, and counseling among hemodialysis patients to different modalities of treatment (fluid restriction, dietary recommendations, medications, and hemodialysis schedules). A cross-sectional study carried out on hemodialysis patients who attended to the dialysis centers at al- Karama teachi
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The study aimed to examine the sensitivity to stress and its relation to positive mood among educational supervisors. The researcher used the descriptive approach as more an appropriate method for the current study. The sample is composed of (200) educational supervisor. To collect study data, two scales have been used: one scale to measure the sensitivity to stress and the other to measure the positive mood. The results indicated that a high level of sensitivity to stress with low level of positive mood among educational supervisors, sensitivity to stress showed significant differences among the sample regarding to major. There is no correlation between sensitivity to stress and positive mood, and finally, there are no significant diffe
... Show MoreCantilever beams are used in many crucial applications in machinery and construction. For example, the airplane wing, the microscopic probe for atomic force measurement, the tower crane overhang and twin overhang folding bridge are typical examples of cantilever beams. The current research aims to develop an analytical solution for the free vibration problem of cantilever beams. The dynamic response of AISI 304 beam represented by the natural frequencies was determined under different working surrounding temperatures ((-100 ℃ to 400 ℃)). A Matlab code was developed to achieve the analytical solution results, considering the effect of some beam geometrical dimensions. The developed analytical solution has been verified successfully wi
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