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.
One of most the important compounds which have active hydrogen (substrate) is the thiols which used in a wide field in preparation of Mannich bases . A large number of Mannich bases have been prepared as a biologically active compound (pharmaceutical, pesticides, bactericidal, fungicidal and tuberculostatic) and in order to correlate their structure and reactivity with their pharmacological activity such as . It has been reported that the reaction is easily proceeded by using primary and secondary amine beside formaldehyde. But when we tried the reaction of thiols as substrate and formaldehyde and succinimide instead of amine, the reaction did not proceed to give Mannich base but product were methylenene – bis – sulfide . Mann
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The resort to the eloquence of the poetic image as a style reveals the poet's creativity and creativity in dealing with external influences, and reflect them with emotional images express a sense of intense emotional imagination, and this imagination stems from the experience of a poetic sense of truth, tasted by the recipient before the creator of the poetic text.
The construction sector consumes large amounts of energy during the lifetime of a building. This consumption starts with manufacturing and transferring building materials to the sites and demolishing this building after a long time of occupying it. The topic of energy conservation and finding the solution inside the building spaces become an important and urgent necessity. It is known that the roof is exposed to a high amount of thermal loads compared to other elements in a building envelope, so this needs some solutions and treatments to control the flow of the heat through them. These solutions and treatments may be achieved by using nanomaterials. Recently, nanomaterials have high properties, so that this made them go
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Radioactive elements were identified in samples of imported coffee consumed in the province of Basra using gamma spectrometry SAM940TM. It is a scintillation detector of NaI(Tl) crystal and the dimensions of 2×2 inch. We have identified specific concentration As(Bq/kg) and annual effective dose D(Sv/y) for radioactive elements (_^40)K, (_^131)I, (_^134)Cs and (_^137)Cs. The estimated average effective dose for adults from coffee samples were found to be 0.037mSv/y, 88.434nSv/y, 46.909nSv/y, 27.212nSv/y for ((_^40)K,(_^131)I,(_^134)Cs,(_^137)Cs) respectively. The present results of the study revealed that the radioactivity was relatively low in the coffee and within the permissiblelimit.
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The research aims at conducting a follow-up evaluation of a number of strategic projects implemented by the Directorate of Public Municipalities, one of the Ministry of Construction, Housing and Municipalities and Public Works. The sample included (35) varied strategic projects implemented in most Iraqi governorates. Buildings, municipal buildings, minarets, massacres, multi-story parking, paving and rehabilitation of streets and residential neighborhoods. The difference between the actual and planned times and costs of these projects was then measured and analyzed. These projects were used as a tool for collecting data and information. The questionnaire included four axes, each representing one of the parties to the project, whi
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The study aimed to identify the reality of the application of cost accounting system in the contracting institutions in Saudi Arabia, and the extent of the reflection of the application of this system on the effectiveness and efficiency of the general performance of these institutions. Where the research community consists of the contracting institutions operating in the Saudi Arabia, and then a suitable random sample was selected from seventy one institutions. The researchers used the historical method to track the previous studies as well as the descriptive approach to conducting the field study. The study data were analyzed by SPSS statistical program.
The results of this study conclude that there is a
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This study deals with the impact of leadership styles in its three main dimensions (democratic, autocratic, lenient) as an independent variable of the dimensions of functional combustion (emotional stress, inhumanity, personal achievement). The research sought to achieve a set of goals, the most prominent of which are: studying the reality of the researched organization to identify the leadership patterns used in its management and its impact on the phenomenon of functional combustion, Moreover, knowing the extent of support for these established patterns and their contribution to mitigating the phenomenon of functional combustion in the organization's environment, and testing the impact of these leadership patte
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Friction stir welding (FSW) process is an emerging solid state joining process in which the material that is being welded does not melt. This process uses a nonconsumable tool to generate frictional heat in the abutting surfaces. The welding parameters such as tool rotational speed, welding speed, axial force, etc., and tool pin profile play a major role in deciding the weld quality. In this investigation an attempt
has been made to understand the effect of tool pin profile and rotation diameter on microstructure and mechanical properties in aluminum alloy (2218-T72). Five different tool pin profiles (straight cylindrical, threaded cylindrical, triangular, square, and threaded cylindrical with flat), with three different rotation
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The current study was conducted to determine the sensitivity of some pathogenic bacterial isolates isolated from wounds and burns water toward the disposer of the Yas Rue tested five crude bacterial isolates isolated from wounds and burns which these isolates sensitive to aqueous extract crude