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.
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Sustainability is a concept embodied in traditional architecture around the world since ancient times through spontaneous experimental compatibility with the environment and efficient exploitation of the natural resources of the environment according to a rapid development of trial and error over the years . Architecture was the basic means that man devised to protect him from the harsh conditions of the external environment by exploiting natural energy sources such as the sun, wind, and soil capabilitie, Many of the principles of sustainability overlapped with the social organization and human behavior of the community as it was reflected in the urban production at the level of standards of city planning and urban agglomerations as well
... Show Morethis paper give a proof of known conditions for the existence of peridic conincidence points of continuius maps using lindemann theotem on transcendental numbers
The current research aims to test the relationship of the entrepreneurial leadership and its factors (strategic factors, communication factors, personal factors, motivational factors) in managing the organizational crisis and its stages (detection of warning signs, readiness and prevention, containment of damages, restoration of activity, learning) among a sample of companies of the Ministry Water resources (Al-Fao State Company for the implementation of irrigation projects, Al-Rafidain Company for the implementation of dams, Iraq Company for the implementation of irrigation projects), as well as standing at the level of interest of the research companies in the search variables and their factors and stages, there is no doubt tha
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This paper presents the results of experimental investigations to predict the bearing capacity of square footing on geogrid-reinforced loose sand by performing model tests. The effects of several parameters were studied in order to study the general behavior of improving the soil by using the geogrid. These parameters include the eccentricity value, depth of first layer of reinforcement, and vertical spacing of reinforcement layers. The results of the experimental work indicated that there was an optimum reinforcement embedment depth at which the bearing capacity was the highest when single-layer reinforcement was used. The increase of (z/B) (vertical spacing of reinforcement layer/width of footing) above 1.5 has no effect on the re
... Show MoreSelf-compacting concrete (SCC) is an innovative concrete that does not require vibration for placing and compaction. It is able to flow under its own weight, completely filling formwork and achieving full compaction, even in the presence of congested reinforcement. The effect of external sulfate attack was studied-Es (very sever exposure SO4>10000ppm) according to ACI 318-11. The mix design method of SCC used is according to EFNARC 2002, and then must satisfy the criteria of filling ability, passing ability and segregation resistance. The experimental program focuses to study two different chemical composition of sulfate resistance Portland cement with different percentage of silica fume replacement by weight of cement and W/cm (0.3 and 0.3
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New complexes of M(II) with mixed ligand of 5-Chlorosalicylic acid (CSA) C7H5ClO3 as primary ligand and L- Valine (L-Val) C5H11NO2 as a secondary ligand were prepared and characterized by elemental analysis (C.H.N), UV., FT-IR, magnetic susceptibility, µeff (B.M) as well as the conductivity measurements (Λm ). In the complexes, the 5-chlorosalicylic acid is bidentate in all complexes coordinating through –OH- and –COO- groups; also L-Valine behaves as a bidentate ligand in all complexes through –NH2 and –COO- groups. These five mixed ligand complexes formulated as Na3[M(CSA)2(L-Val)]. The proposed molecular structure for all complexes is octahedral geometries. The synthesis complexes were tested in vitro for against four bacteria
... Show MoreThe Ge0.4Te0.6 alloy has been prepared. Thin films of Ge0.4Te0.6 has been prepared via a thermal evaporation method with 4000A thickness, and rate of deposition (4.2) A/sec at pressure 2x10-6 Torr. The A.C electrical conductivity of a-Ge0.4Te0.6 thin films has been studied as a function of frequency for annealing temperature within the range (423-623) K, the deduced exponent s values, was found to decrease with increasing of annealing temperature through the frequency of the range (102-106) Hz. It was found that, the correlated barrier hopping (CBH) is the dominant conduction mechanism. Values of dielectric constant ε1 and dielectric loss ε2 were found to decrease with frequency and increase with temperature. The activation energies have
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