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.
Determining the aerodynamic characteristics of iced airfoil is an important step in aircraft design. The goal of this work is to study experimentally and numerically an iced airfoil to assess the aerodynamic penalties associated with presence of ice on the airfoil surface. Three iced shapes were tested on NACA 0012 straight wing at zero and non-zero angles of attack, at Reynolds No. equal to (3.36*105). The 2-D steady state continuity and momentum equations have been solved utilizing finite volume method to analyze the turbulent flow over a clean and iced airfoil. The results show that the ice shapes affected the aerodynamic characteristics due to the change in airfoil shape. The experimental results show that the horn iced airfoil
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The cytotoxicity of different concentrations of purified methionine γ- lyase from Pseudomonas putida on cancer cell lines (RD, AMN3 and AMGM) at 96 hr was studied. The bacterial enzyme with concentration 1000µg/ml was revealed highly cytotoxicity against cancer cell lines in comparison with other concentrations whereas slight cytotoxicity was observed on normal cell (REF).
The δ-mixing ratios have been calculated for several γ-transitions in 90Mo using the 𝛔 𝐉 method. The results are compared with other references the agreement is found to be very good .this confirms the validity of the 𝛔 𝐉 method as a tool for analyzing the angular distribution of γ-ray. Key word: population parameter, γ-ray transition, 𝛔 𝐉 method, multiple mixing ratios.
The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st
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Reuse of spent hydrodesulphurization (HDS) of middle petroleum fractions catalyst CoMo/γAl2O3 was accomplished via removal of coke and contaminants such as vanadium, Iron, Nickel, and sulfur. Three processes were adopted; extraction, leaching, decoking. Soluble and insoluble coke was removed. Leaching step used three different solvents (oxalic acid, ammonium peroxydisulfate and oxalic acid + H2O2) in separate in order to remove contaminant metals (V, S, Ni and Fe).
The effect of soluble coke removal on leaching step was studied. It was found that the removal of soluble coke significantly enhances the leaching of contaminants and barely affected the removal of active metals
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In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.
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