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.
Cerium 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 MoreSeveral new derivatives of 1, 2, 4-triazoles linked to phthalimide moiety were synthesized through following multisteps. The first step involved preparation of 2, 2-diphthalimidyl ethanoic acid [2] via reaction of two moles of phthalimide with dichloroacetic acid. Treatment of the resulted imide with ethanol in the second step afforded 2, 2-diphthalimidyl ester [3] which inturn was introduced in reaction with hydrazine hydrate in the third step, producing the corresponding hydrazide derivative [4]. The synthesized hydazide was introduced in different synthetic paths including treatment with carbon disulfide in alkaline solution then with hydrazine hydrate to afford the new 1, 2, 4-triazole [10]. Reaction of compound [10] with different alde
... Show MoreThe study aims to identify the effects of dubbed Turkish drama on the public through the application of a sample of the views of women. The study also attempts to monitor the causes and motives due to the act of observation and to identify the various effects of this act. In order to achieve these goals, the researcher relies on the descriptive approach in addition to the questionnaire and interviews to collect data. It ends with a number of results such as: The study aims to identify the effects of dubbed Turkish drama on the public through the application of a sample of the views of women. The study also attempts to monitor the causes and motives due to the act of observation and to identify the various effects of this act. In ord
... Show MorePolycystic ovary syndrome (PCOS) is a common endocrine disorder affecting women of reproductive age, characterized by anovulatory, infertility and metabolic disturbances. This study aimed to assess the diagnostic accuracy of Leucine-rich alpha-2-glycoprotein-1 (LRG1) and xanthine oxidase (XO) activity as novel biomarkers for PCOS, as well as to explore the relationship between LRG1 and XO activity across different groups. A total of 150 married women, aged 18-46 years were enrolled and divided into three groups: 50 with PCOS under treatment, 50 PCOS without treatment conditions shared by women with polycystic ovary conditions, and 50 healthy women. Serum samples were analysed to measure LRG1, xanthine oxidase (XO) activity,
... Show MoreThe right to property is one of the most prominent and most important of the fundamental rights that the individual enjoys, whether national or foreign, both of them have their own private property that may not be affected except for the requirements of the country's economic development or what is known as the public benefit, and the Iraqi legislator did not specify what is meant by the removal of foreign investment. Of the bilateral international agreements (BITS), as it determined its terms and methods, the properties of foreign investors may be expropriated in a direct and indirect way.
It is axiomatic that languages mirror the world view of their users. Manipulating honorific forms among people inevitably reflects this truth . Honorifics are conventionalized forms or expressions manifested in all the world's languages and are used to express the social status of the participants in the verbal interaction and to convey indications like politeness and respect . English is no exception. However the question is what exactly creates these forms and their meanings. Although honorifics have been extensively researched from a grammatical and semantic angle , yet they haven’t received that significant attention i
... 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.