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.
The research discusses the mechanism for analyzing the salary scale in the public sector through an analysis of grades, their stages, occupants and their financial entitlements, and the extent to which the information obtained for their investment in strategic planning, conducting correction and treatment can be used. The salaries of the employees in them, whose number is (1117) employees, to be a field of research, as the salary structure in it for the year 2019 was analyzed by relying on a number of statistical tools in the analysis process, including the arithmetic circles, upper limits, minimum limits and percentage, and with
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The history of the arts is closely connected with the history of humankind, since it is impossible to separate our scientific and artistic advances’. Therefore, the current research focuses on the close bond between art and other disciplines. The connection of the arts to the sciences is unequivocal and undisputed; the contributions of artists to the various scientific domains are clear. If one scrutinises the ability of artists to participate in building societies, one will find that the arts have penetrated deeply into a range of products and inventions, starting with the pencil and ending with the missile. The artist’s contributions play a part in the minutest of details across all fields of industry: production, craftsmanship, me
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Permanent deformation (Rutting) of asphalt pavements which appears in many roads in Iraq, have caused a major impact on pavement performance by reducing the useful service life of pavement and creating services hazards for highway users. The main objective of this research is investigating the effect of some contributory factors related to permanent deformation of asphalt concrete mixture. To meet the objectives of this research, available local materials are used including asphalt binder, aggregates, mineral filler and modified asphalt binder. The Superpave mix design system was adopted with varying volumetric compositions. The Superpave Gyratory Compactor was used to compact 24 asphalt concrete cylindrical specimens. To collect t
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Ameloblastic fibroma is a rare benign tumor usually affects the first two decades of life. The neoplasm is more predominant in mandibular molar-premolar region and rarely affects the maxilla. In this report, we present a couple of Ameloblastic fibroma cases, affecting boys at their 1st decade. The lesions were presented as swellings of their maxilla, which is atypical location. Radiographic images showed well-defined radiolucency containing areas of radio-opacities and impacted teeth. Differential diagnosis was established as cystic/neoplastic conditions. The lesions were incised and histopathologically diagnosed as Ameloblastic fibroma, since they were composed of immature odontogenic mesenchymal and epithelial cells showing different c
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As possible mutual prodrug had been synthesized that contain metronidazole and dexamethazone conjugated through phosphodiester linkage. The rationale for this type of conjugate is to get a prodrug with possible site – specific delivery of its active constituents into the lower parts of the G.I.T.
This compound was synthesized by the reaction of dexamethzone – 21 – phosphate with metronidazole to form:(1 – (dexamethazone – 21 – phosphoryl) – metronidazole)
This conjugate was performed using dicyclohexylcarbodiimide (DCC) as a condensing agent. The identity of the prepared compound had been confirmed using T.L.C., U.V. spectroscopy, IR spectrosco
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The elastic transverse electron scattering form factors have been studied for the 11Li nucleus using the Two- Frequency Shell Model (TFSM) approach. The single-particle wave functions of harmonic-oscillator (HO) potential are used with two different oscillator parameters bcore and bhalo. According to this model, the core nucleons of 9Li nucleus are assumed to move in the model space of spsdpf. The outer halo (2-neutron) in 11Li is assumed to move in the pure 1p1/2, 1d5/2, 2s1/2 orbit. The shell model calculations are carried ou
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