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.
Many of accurate inertial guided missilc systems need to use more complex mathematical calculations and require a high speed processing to ensure the real-time opreation. This will give rise to the need of developing an effcint
This paper deals with founding an estimation of best approximation of unbounded functions which satisfied weighted Lipschitz condition with respect to the convex polynomials by means of weighted moduli of smoothness of fractional order , ( , ) p f t . In addition we prove some properties of weighted moduli of smoothness of fractional order.
This work includes synthesis of sugar tetrazole derivative, D-ribose reacted with acetone in the presence of sulfuric acid H2SO4 to give 2, 3-O-isopropylidene-D-ribose (1). The Aldol condensation of (1) with formaldehyde in methanolic K2CO3 solution gave 2-hydroxymethyl (2, 3-O-isopropylidene-D-ribose)(2). Which was tosylated by Tosyl chloride in pyridine to yield compound (3), SN2 reaction of (3) with sodium cyanide in DMSO afforded compound (4). The [2+ 3] cycloaddition reaction of (4) with sodium azide gave the targeted compound (5). All prepared compounds have been characterized by: TLC, Specific rotation, Microelemental analysis and [FTIR and 1 H NMR spectroscopy]
The areas surrounding Iraqi international airports generally suffer from a lack of interest in their planning in a manner compatible with the airport with the absence of integrated planning between the airport and the city. From here, the search problem appears. It is represented by a lack of interest in the integration of urban planning and airport planning and the lack of a clear policy to deal with the areas surrounding international airports. A desire to achieve the research aims to introduce compatible uses in the vicinity of airports and review the planning and global directions for dealing with the areas surrounding the airports within urban areas. In contrast, the second aspect of the research aims to assess the
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The abdominal nerve cord of some species of Iraq Carabids has been studied to evaluate
the variation in the number of the abdominal ganglia among the species and to find out
relation of these variations with the classical taxonomy of the family Carabidae into tribes.
Research studies show that urban green spaces promote physical activity, the health of urban residents, and psychological well-being. Taking the community park in Duhok city as the research object, the spatial service area in terms of accessibility of to the Community Park under the mode of pedestrian transportation is analyzed by using the network analysis service area function of the geographic information system (GIS). The results show that under the walking mode in the research area, Parks are concentrated in the north and south of the city, but community parks are few in disadvantaged neighborhoods. In addition, there is a significant disparity between the number of community parks and the number of communities. Only 11 communities
... Show MoreJurisprudence of Imam women through Susan Book of blood money