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 research, some thermophysical properties of ethylene glycol with water (H2O) and two solvent mixtures dimethylformamide/ water (DMF + H2O) were studied. The densities (ρ) and viscosities (η) of ethylene glycol in water and a mixed solvent dimethylformamide (DMF + H2O) were determined at 298.15 K, t and a range of concentrations from 0.1 to1.0 molar. The ρ and η values were subsequently used to calculate the thermodynamics of mixing including the apparent molar volume (ϕv), partial molar volume (ϕvo) at infinite dilution. The solute-solute interaction is presented by Sv results from the equation ∅_v=ϕ_v^o+S_v √m. The values of viscosity (B) coefficients and Falkenhagen coefficient(A) of the Jone-Dole equation and Gibbs fre
... Show MoreKey words:Jasminumsambac, Volatile oil, Antioxidant.
The main parameters and methods influencing the removal of Gentian Violet (GV) dye from aqueous media were investigated using a stachy plant in this study. The surface of the stachy plant was determined using FTIR spectra. Adsorption is influenced by the adsorbent's characteristic groups. The research took into account the usual conditions for GV dye adsorption by the stachy plant, such as the impact of contact time. Mass dosage , after 0.3 g the amount of adsorbed dye declines. Study pH and ionic strength, the results obtained showed that at pH 3 the largest adsorption of (GV) was seen, while at pH 9, the lowest adsorption was observed at 298 K, the adsorption kinetics and equilibrium constants were achieved, and the equilibr
... Show MoreThe nuclear density distributions and size radii are calculated for one-proton 8B, two-proton 17Ne, one-neutron 11Be and two-neutron 11Li halo nuclei. The theoretical outlines of calculations assume that the nuclei understudy are composed of two parts: the stable core and the unstable halo. The core part is studied using the radial wave functions of harmonic-oscillator (HO) potentials, while the halo is studied through Woods-Saxon (WS) potential. The long tail behaviour which is the main characteristic of the halo nuclei are well generated in comparison with experimental data. The calculated size radii are in good agreement with experimental values. The elastic electron scattering form factors of the C0 component are also c
... Show MoreThe present research has investigated the effect of microwave energy on improving the flow properties of heavy crude oil. The fragmentation of crude oil molecules was carried out with and without using 1 and 10 wt. % concentration of various types of H-donors like tetralin, cyclohexane, and naphtha. Microwave power of 320, 385, and 540 W and radiation time 1-9 min, and temperature were studied. The kinematic viscosity and asphaltene content were measured for evaluation the improving of heavy crude oil.
Results show that viscosity of crude oil decreased with increase H-donor concentration, a maximum percentage of viscosity reduction was10.63 % for tetralin at 6 min radiation time, while 8.67%, and 7.34% for cycl
... Show MoreThe global oil market is one of the most important markets in the world and occupies especially for countries consuming and producing countries, and the status of understanding of the mechanism for determining prices in the market help to stand on many factors affecting oil demand and supply of oil and geopolitical factors, climate and alternative sources of energy .. etc. factors, and that the main objective of the research is to study the causes and results left behind by the oil price shocks in the world market, and the movement of these factors be through a cycle of energy that explain the strength of competition between these factors and their effects on prices, when demand increases evolution Large image leads to significan
... Show MoreThe present study conducted to study epipelic algae in the Tigris River within Baghdad city for one year from September 2011 to August 2012 due to the importance role of benthic algae in lotic ecosystems. Five sites have been chosen along the river. A total of 154 species of epipelic algae was recorded belongs to 45 genera, where Bacillariophyceae (Diatoms) was the dominant groups followed by Cyanophyceae and Chlorophyceae. The numbers of common types in three sites were 47 species. Bacillariophyceae accounted 88.31% of the total number of epipelic algae, followed by Cyanophyceae 7.14 % and Chlorophyceae 4.55%. A 85 species (29 genera) recorded in site 1, 103 species (34 genera) in site2, 112 species (35 genera) in site3, 96 species
... Show MoreThis study concerned with phytochemical investigation and methods of extraction and separation of active constituents from Valeriana officinalis plant cultivated in Iraq. Due to the large number of active constituents in Valeriana officinalis, it was necessary to make analytical study of its constituents to determine the chemical nature of these constituents and then determine the main classes (terpenes and iridoids) using chemical reagents specific for each class. Different organic solvents like ethanol (70%) used in soxhlet apparatus and hexane, ethyl acetate and methanol were used separately to extract the main active constituents by maceration. Through comparison between these solvents using thin layer chromatograph
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