Catalytic removal of the S-content from thiophene is a central step in efforts aiming to reduce the environmental burdens of transportation fuels. In this contribution, we investigate the hydrodesulfurization (HDS) mechanisms of thiophene (C4H4S) over γ-Mo2N catalyst by means of density functional theory (DFT) calculations. The thiophene molecule preferentially adsorbs in a flat mode over 3-fold fcc nitrogen hollow sites. The HDS mechanism may potentially proceed either unimolecularly (direct desulfurization) or via H-assisted reactions (hydrogenation). Due to a sizable activation barrier required for the first Csingle bondS bond scission of 54.6 kcal/mol, we predict that the direct desulfurization to contribute rather very insignificantly in the HDS mechanism. Transfer of adsorbed hydrogen atoms on the γ-Mo2N surface to the thiophene ring substantially reduces activation barrier required in the Csingle bondS bond scission to only 24.1 kcal/mol in a process that affords an adsorbed C4H6* species and an S atom. Further hydrogenation of the unsaturated C4H6* produces 2-butene. Kinetics and thermodynamics attributes dictate the occurrence of partial rather than full hydrogenation of C4H6*. Calculated rate constants for all individual steps could be utilized to construct a robust kinetic model for the overall HDS process. Estimated conversion values of thiophene predict 50–70% consumption of thiophene at 700 K and low values of gas hourly space velocities. Reaction routes and kinetic parameters provided herein are useful to design stand-alone γ-Mo2N-based catalysts for applications entailing partial hydrogenation and hydrodesulfurization of severely contaminated S-fuels.
This research includes depositionof thin film of semiconductor, CdSe by vaccum evaporation on conductor polymers substrate to the poly aniline where, the polymer deposition on the glass substrats by polymerization oxidation tests polymeric films and studied the structural and optical properties through it,s IR and UV-Vis , XRD addition to thin film CdSe, on of the glass substrate and on the substrate of polymer poly-aniline and when XRD tests was observed to improve the properties of synthetic tests as well as the semiconductor Hall effect proved to improve the electrical properties significantly
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The species Vitex agnus-castus is an important medicinal plants and it is one of the cultivated and dicotyledon plants in Iraq. The anatomical of stem, petiole, midrib area, epidermis, veins, type of leaf stomata and seeds were studied by light microscope. In this research, shows the knowledge of anatomical characteristics of the studied plant, showing its importance as taxonomic characteristics through the sections of the stem, petiole, the midrib and the petals.
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Molecular interactions between 2-isopropenylnaphthalene-methacrylic acid (IPNMA) block copolymer( as a model for water- soluble polymer) and methanol at several temperatures were studied using fluorescence techniques , Fluorescence spectrum for (IPNMA) exhibits two emission bands at around 342 nm and 387 nm corresponding to the monomer and the excimer bands , respectively .The fluorescence spectra of dilute solution of (IPNMA) in methanol were recorded in temperature range of 8- 45?C . Plot of the excimer to monomer intensity ratio Ie/Im versus temperature was obtained, which shows double lines with positive slopes crossing at 25?C , the increasing of slope value above this temperature is s
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Hydatid cyst disease is one of the most common diseases in many places in the world. The infection occurs when human and livestock drinking or eating contaminated water and food with eggs of Echinococcus granulosus worm. Surgery is the best solution to eradicate cysts and rapid healing, but it may be accompanied by some risks such as rupture of the cyst and leakage its contents of protoscolices, which leads to the return of infection and spread in the body. Several methods have been used to reduce the risks of surgery, including withdrawal of hydatid fluid and its contents and injection scolicidal substances like ethanol and others. Researchers have recently tested the efficiency of nanoparticles such as selenium, silver, and gold nanoparti
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Chalcopyrite thin films ternary Silver Indium Diselenide AgInSe2 (AIS) pure and Aluminum Al doped with ratio 0.03 was prepared using thermal evaporation with a vacuum of 7*10-6 torr on glass with (400) nm thickness for study the structural and optical properties. X-ray diffraction was used to show the inflance of Al ratio dopant on structural properties. X-ray diffraction show that thin films AIS pure, Al doped at RT and annealing at 573 K are polycrystalline with tetragonal structure with preferential orientation (112). raise the crystallinity degree. AFM used to study the effect of Al on surfaces roughness and Grain Size Optical properties such as the optical band gap, absorption coefficient, Extinction coefficient, refractive ind
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The effect of subinhibitory concentration of Antibiotics on the Adherence of S.aureus (Coagulase Positive Staphylococci), and S.epidermidis (Coagulase negative Staphylococci) and Pseudomonas aeruginosa, Enterobacter cloacae, Citobacter freundi (Gram negative bacteria) was done and the results revealed that Rifampicin was the best antibiotic inhibiting Staphylococci adherence and Vancomycin has less effect on the adherence of Staphylococci, whereas Tetracyclin was the best antibiotic inhbiting Gram negative bacteria adherence and Amikacin has the lest less effect on inhibiting bacterial adherence.
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Bruggeman's symmetric effective-medium model of vanadium oxide is introduced, in which the transmittance was studied because of its importance in the subject of smart windows, it was studied from ( 5 nm-1000 nm) for each of the regions of the electromagnetic spectrum, the ultraviolet and visible region, and the near and medium sub-regions of the infrared and the results showed that the importance of studying the transmittance of vanadium oxide as a good candidate For this kind of industries. Our results showed that the small sizes of the material guarantee an almost constant and high transmittance to the visible region; this is due to the agreement of the direction of the dipoles in the material with the direction of the internal el
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