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
... Show MoreIn 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.
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 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).
One of the most important processes to obtain gasoline with high octane numbers is isomerization. In this paper, Pt/TiO2 was prepared successfully by using the sol–gel method by hydrolysis of titanium tetraisopropoxide as a titania source with ethanol and then platinum was loaded on the synthesized catalyst; the result shows that the sample prepared has a good crystallinity with a surface area of about 85 m2 /g and a pore volume of 0.1938 cm3 /g, while XRD shows that the prepared sample was anatase phase. The efect of both temperature and liquid hourly space velocity of the prepared catalyst was achieved by hydroisomerization of n-hexane in a fxed bed reactor with a temperature of 200–275 °C and LHSV 0.5–2h−1. The results show
... Show MoreThe crystalline zeolite, namely faujasite type Y with SiO2/Al2O3 mole ratio of 5 was used as raw material for preparation of isomerization catalysts. A 0.5 wt % Pt/HY-zeolite catalyst was prepared by impregnation of the decationized HY-zeolite with chloroplatinic acid. The dectionized HY-zeolite was treated with HCl, HNO3 and HI promoters using different normalities and with different concentrations of Sn, Ni and Ti promoters by impregnation method to obtain acidic and metallic promoters' catalysts, respectively. A 0.5 wt% of Pt was added to above catalysts using impregnation method. Isomerization of n-hexane was carried out at different prepared catalysts. The isomerization temperature varied from 250–325° C over weight hourly space
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