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.
Estimation of the tail index parameter of a one - parameter Pareto model has wide important by the researchers because it has awide application in the econometrics science and reliability theorem.
Here we introduce anew estimator of "generalized median" type and compare it with the methods of Moments and Maximum likelihood by using the criteria, mean square error.
The estimator of generalized median type performing best over all.
Thin films samples of Bismuth sulfide Bi2S3 had deposited on
glass substrate using thermal evaporation method by chemical
method under vacuum of 10-5 Toor. XRD and AFM were used to
check the structure and morphology of the Bi2S3 thin films. The
results showed that the films with law thickness <700 nm were free
from any diffraction peaks refer to amorphous structure while films
with thickness≥700 nm was polycrystalline. The roughness decreases
while average grain size increases with the increase of thickness. The
A.C conductivity as function of frequency had studied in the
frequency range (50 to 5x106 Hz). The dielectric constant,
polarizability showed significant dependence upon the variation of
thic
This study deals with the absence of state control over the whole of the Syrian geography in creating an environment conducive to the emergence of a new force represented by armed groups and organizations that point to fundamental changes in the conflict and to transform competition for control over the land into a struggle for influence. Which in itself represents the prospects of change in the Syrian scene, and that understanding their interests requires shedding light on the extent of the continuation of this competition and the conflict on land and expansion at the expense of the other, and thus contribute to complicate the Syrian scene, especially after attempts to bite Of land and annexation to each party's areas of influence, espe
... Show MoreIn current research Copper was employed for preparing a ternary system of Al–Si alloy in different (0.2–2.5 wt. %) the best was taken is (1.5%wt) of copper that circumstances of solidification for improving the mechanical performance of the available in aluminium alloy. Cast iron molds were prepared to obtain tensile strength testing specimens. Alloys were prepared by employing gas furnaces. The molten metal was poured into a preheated cast-iron mold. The obtained alloy structures were studied using an X-ray diffractometer and optical microscopy. The mechanical performance of the prepared alloys was examined under the influence of different hardening conditions in both heat and non-heat-treated conditions. The outcomes showed at the
... Show MoreThe aim of this study is to synthesize an easy, non-toxic and eco-friendly method. Silver nanoparticles which were synthesized by leaf extract of mint were characterized by UV-Visible Spectroscopy which appears UVVisible spectrum of demonstrated a peak 448 nm corresponding to surface Plasmon resonance of silver nanoparticles, Fourier Transform Infrared Spectroscopy (FTIR); functional groups involved in the silver nanoparticles synthesis were identified, the presence of silver nanoparticles was confirmed by X-ray diffraction (XRD) and Atomic Force Microscope (AFM) analysis clearly illustrated that the shape of silver nanoparticles was spherical and the size of the silver nanoparticles has been measured as 55- 85 nm. Evaluation of its antimic
... Show MoreThe current work studies the effect of adding chopped carbon fiber (CCF) on gypsum plaster properties (precisely the compressive strength and the modulus of rupture). The research plan consists of using six mixes of gypsum plaster; these mixes are divided into two groups according to the (Water/Gypsum) ratios (0.5 & 0.6). Each group was divided into three subgroups according to CCF volume fraction (Vf): 0.0%, 0.2% and 0.4%. Three cubic (50×50×50) mm and three prismatic (40×40×160) mm samples were performed for each mix. It was found that, the addition of CCF to the gypsum plaster mixes increases both the compressive strength and the modulus of rupture for both (W/G) ratios, an
The antimicrobial activity of ginger extracts ( cold-water, hot-water, ethanolic and essential oil ) against some of pathogenic bacteria ( Escherichia coli , Salmonella sp , Klebsiella sp , Serratia marcescens, Vibrio cholerae , Staphylococcus aureus , Streptococcus sp) was investigated using Disc diffusion method , and the results were compared with the antimicrobial activity of 12 antibiotics on the same bacteria . The results showed that the ginger extracts were more effective on gram-positive bacteria than gram-negative . V. cholerae and S. marcescens,were the most resistant bacteria to the extracts used , while highest inhibition was noticed against Streptococcus sp (28 mm) . The ethanolic extract showed the broadest antibacterial ac
... Show MoreThe historic cities in the Arab and Islamic world (including the cities of the holy shrines in Iraq) suffer from many and varied problems and most notably it is clear in its origin functional structure. It had been transformed from a basic place to live for a few thousand of the population to the center or part of the main center of large city populations of more than one million. Functional structure of the ancient city have been change with the beginning of the twentieth century and accelerated rate of change in the second half of the last century. The research aims to analyze the problems of the historic centers of holy cities and analyze the methods of dealing with these problems, leading to discrimination method could be the
... Show MoreThe aim of present study was to develop solid and liquid self-microemulsifying drug delivery system of poorly water soluble drug mebendazole using Aerosil 200 as solid carrier. Microemulsions are clear, stable, isotropic liquid mixtures of oil, water and surfactant, frequently in combination with a co-surfactant having droplet size range usually in the range of 20-250 nm. Oleic acid, tween 80 and polypropylene glycol were selected as oil, surfactant and co-surfactant respectively and for preparation of stable SMEDDS, micro emulsion region was identified by constructing pseudo ternary phase diagram containing different proportion of surfactant: co-surfactant (1:1, 2:1 and 3:1), oil and water. In brief S/ CoS mix means su
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