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.
In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.
Rap songs often feature artists who utilize explicit language to convey feelings such as happiness, sorrow, and anger, reflecting audience expectations and trends within the music industry. This study intends to conduct a socio-pragmatic analysis of explicit, derogatory, and offensive language in the songs of the American artist Doja Cat, employing Hughes’ (1996) Swearing Word Theory, Jay’s (1996) Taboo Words Theory, Luhr’s (2002) classification of social factors for sociolinguistic examination, Salager’s (1997) categories of hedges for pragmatic assessment, and Austin’s (1965, 1989) theory of speech acts. The researchers collected the data using the AntConc corpus analysis tool. The data shows the singer’s frequent use
... Show MoreM(II) Ions using amino acid L- proline as a primary ligand and either Nicotinamide or 8- hydroxyqinoline as secondary ligand, respectively: a. The mixed ligand complexes of composition,[M(pro)2(na)2]. b. The mixed ligand complexes of composition , Na[M(pro)2(Q)]. Where proline (C5H9NO2) symbolized as pro H , Nicotinamide (C6H6N2O) symbolized as (NA) , 8- hydroxyqinoline, (C9H7NO2) symbolized as (8-HQ). The ligands and the metal chlorides were brought into reaction at room temperature (37ºc) in ethanol as solvent .The reaction required the following molar ratios [(1:2:2) metal:2NA:2pro-] and [(1:1:2) metal:Q:2pro-] with M+2 ions, where M = [Mn (II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and pd(II)]. Products were found to be solid crystall
... Show MoreBiomass is a popular renewable carbon source because it has a lot of potential as a substitute for scarce fossil fuels and has been used to make essential compounds like 5-hydroxymethylfurfural (HMF). One of the main components of biomass, glucose, has been extensively studied as a precursor for the production of HMF. Several efforts have been made to find efficient and repeatable procedures for the synthesis of HMF, a chemical platform used in the manufacturing of fuels and other high-value compounds. Sulfonated graphite (SG) was produced from spent dry batteries and utilized as a catalyst to convert glucose to 5-hydroxymethylfurfural (HMF). Temperature, reaction time, and catalyst loading were the variables studied. When dimethyl sulfo
... Show MoreExistence of these soils, sometimes with high gypsum content, caused difficult problems to the buildings and strategic projects due to dissolution and leaching of gypsum by the action of waterflow through soil mass. In this research, a new technique is adopted to investigate the performance of replacement and geosynthetic reinforcement materials to improve the gypseous soil behavior through experimential set up manufactured loaclally specially for this work. A series of tests were carried out using steel container (600*600*500) mm. A square footing (100*100) mm was placed at the center of the top surface of the bed soil. The results showed that the most effective thickness for the dune sand layer with geotextile at the interface, within
... Show MoreThe conjunctive ''and'' and its Arabic counterpart ''و'' are discourse markers that express certain meanings and presuppose the presence of other elements in discourse. They are indispensable aids to both the text writers and readers. The present study aims to show that such cohesive ties help the writer to organize his main argument and communicate his ideas vividly and smoothly. They also serve as explicit signals that help readers unfold text and follow its threads as realized in the progression of context. The researcher has utilized the Quirk Model of Semantic Implication for data analysis. A total of 42 (22 for English and 20 for Arabic) political texts selected from different elite newspapers in both Arabic and English for the analy
... Show MoreDiabetes mellitus is a chronic illness that commonly leads to progressive and incapacitating of patients’ condition over the past 20 years.
The aim of the study was to evaluate the effects of the coughing technique, ShotBlockerTo evaluate the effects of the coughing technique, ShotBlocker and vibration device on pain intensity and patient satisfaction during subcutaneous (SC) insulin injections in hospitalised adults with Type 2 diabetes mellitus (T2DM).
In this paper, series of new complexes of Manganese(II), Cobalt(II), Nickel (II) Cupper(II) Zinc(II), Cadmium(II) and Mercury (II) are prepared from the new ligand [2-(3-benzoylthioureido)-3-(-4- hydroxyphenyl) propanoic acid (BHP) derived from tyrosine and benzoylisothiocyanate .Chemical structures are obtained from their 1 H, 13CNMR spectra (for BHP), elemental microanalyses, molar conductance, FTIR, UV–Vis, magnetic susceptibility in addition to TGA/DTG and DSC analysis, the suggested geometry for all complexes was tetrahedral. The biological activity of BHP and its complexes has been extensively studied against two bacterial species Staphylococcus aurous (G+) and Escherichia coli (G-) by agar-well diffusion technique, where Mn(II), Co
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