Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.
Schiff bases (SBs) based on amino acid derivative stand for multipurpose ligands that formed by condensing amino acids with carbonyl groups. They are significant in pharmaceutical and medical areas due to their widespread biological actions such as antiseptic, antifungal, along with antitumor actions. Transition metallic complexes resulting from SB ligands with biological activity were extensively experimented in the literature. In this article, we review, in details, about synthesizing and biological performances of SBs along with its complexes.
Stylistics represents a modern approach in understanding the literary text through the linguistic patterns that form it. The distinctive phenomena that the text includes constitute special features in it. As well as exploring its aesthetic aspects through description and analysis at the same time. The close link between stylistics and linguistics made stylistics occupy a prominent place in modern literary criticism.
In this regard, we do not want to dwell on the different directions of stylistics. Rather, we will prolong the discussion in the study of the style as a (deviation. Aversion) from the original. Because this trend plays on the chord of the paradox between the surface structure and the deep structure, especially when the sur
The present paper respects 'inversion' as a habit of arranging the language of modern English and Arabic poetry . Inversion is a significant phenomenon generally in modern literature and particularly in poetry that it treats poetic text as it is a violator to the ordinary text. The paper displays the common patterns and functions of inversion which are spotted in modern English and Arabic poetry in order to show aspects of similarities and differences in both languages. It concludes that inversion is most commonly used in English and Arabic poetry in which it may both satisfy the demands of sound correspondence and emphasis. English and Arabic poetic languages vary in extant to their manipulation of inverted styles as they show changeable f
... Show MoreEvery body has a size and mass that distinguishes it from others and makes it different from others. Some of these bodies are huge and large in size, and some are small and light in weight. Among these masses and bodies are some that are dealt with by their size and weight, each according to its quantity, weight, and cheapness. This is why they created quantities by which these weights and quantities could be estimated, so they used measures and weights for that. Objectives: The research aims to know some measures and weights, such as the wife’s maintenance, the amount of zakat, etc.I found it to be a widely spread topic, and widely used in the folds of jurisprudence. During my reading of jurisprudence books, I found jurists using many qu
... Show MoreCerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,
... Show MoreThermomechanical analysis (TMA) and differential scanning calorimetry (DSC) are used to investigate the effect of molding and annealing of polyester on the behavior of thermal expansion and crystallization since these factors play role in the reprocessing or recycling of the polymer. The dynamic mode of the TMA provides enhanced characterization information about the polyester since it separates the transitions into reversible and irreversible signals, and also reveals the progress of the amorphous regions as the polyester loses strength with the increasing temperature approaching melting. Slow cooling after annealing brings crystallization that may be attributed to molecular chain straightening due to orientation.
The study aims to indicate the role of strategic financial accounting in the service investors to take appropriate decisions in the future, Through what is provided by the strategic accounting, the future of information and data that enable the investor to make future investment decisions appropriate، If no longer traditional financial accounting putting meet all existing and prospective investors Requirements، That reliance on historical data and information already signed and neglected aspect of future, From this point it was to highlight the role of strategic financial accounting to contribute in this area.
Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.
The place in which the person lives and his geographical and social environment have a great impact on building his personality, belief and culture, Islam has alerted the importance of the Muslim to make sure to choose the appropriate place in which he resides and dwells in that it is compatible with his religion and belief in order to ensure communication with Islamic knowledge in a way that enhances his belief Arabization occurs when a person makes himself an Arab by living the life of the Bedouins, and creates the morals of the Bedouins from the inhabitants of the Badia with its harshness, cruelty, ignorance and lack of understanding in religion and far from the sources of knowledge of Islamic knowledge. Blasphemy and polytheism, and
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