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.
A series of Schiff base-bearing salicylaldehyde moiety compounds (1-4) had been designed, synthesized, subjected to insilico ADMET prediction, molecular docking, characterization by FT-IR, and CHNS analysis techniques, and finally to their Anti-inflammatory profile using cyclooxygenase fluorescence inhibitor screening assay methods along with standard drugs, celecoxib, and diclofenac. The ADMET studies were used to predict which compounds would be suitable for oral administration, as well as absorption sites, bioavailability, TPSA, and drug likeness. According to the results of ADME data, all of the produced chemicals can be absorbed through the GIT and have passed Lipinski’s rule of five. Through molecular docking with PyRx 0.8, these
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The current study aimed the syntheses and characterizations of Gold nanoparticles (Au NPs) using a laser ablation Q-switched Nd: YAG laser with a wave-length of 355 nm at a variety of laser pulse energies (E) and deposited on porous silicon (PS). Optical emission spectrometer was used to diagnosed medium air to study gold plasma characteristics and prepared Au nanoparticles. The laser pulse energy influence has been studied on the plasma characteristics in air. The data showed the emergence of the ionic (Au II) spectral emission lines in the gold plasma emission spectrum. XRD has been utilized to examine structural characteristics. Moreover, AFM results 37.2 nm as the mean value of the diameter that is coordinated in a shape similar to the
... Show MoreThe aim of the research is to explain the nature of the relationship between the dimensions of the strategic recovery of the service represented by (compensation, speed of response, apology, initiative (defining the problem) and the strategic goals of the company represented in (profitability, growth, community service, employee satisfaction) in the National Insurance Company, it has been approved The questionnaire as a tool to collect data and information from the sample of (58) who are in (department manager, M. department director, division official, unit official) and the statistical program (spss) was used in calculating (arithmetic mean, standard deviation, coefficient of variation, coefficient of Correlation, t-test, varia
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This study showed the basic features of corporate tax in Iraq by showing what was in the Income Tax Law in force .The study aims of this to indicate the role of tax corprates in tax revenue and then the possibility of strengthening the revenue of this tax as an important source of local funding sources in the form that is with him reduce dependence on oil revenues to finance the general budget in Iraq, the risks and the study found a number of conclusions from the most important: that the corporate tax comes in the introduction to the components of the income tax structure in terms of relative importance and formed a revenue source of prime The gross proceeds of the income tax in Iraq, where it contributed to more than a quarter of that
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The current study introduces a novel technique to handle electrochemical localized corrosion in certain limited regions rather than applying comprehensive cathodic protection (CP) treatment. An impressed current cathodic protection cell (ICCPC) was fabricated and firmly installed on the middle of a steel structure surface to deter localized corrosion in fixed or mobile steel structures. The designed ICCPC comprises three essential parts: an anode, a cathode, and an artificial electrolyte. The latter was developed to mimic the function of the natural electrolyte in CP. A proportional-integrated-derivative (PID) controller was designed to stabilize this potential below the ICCPC at a cathodic potential of −850 mV, which is crucial for prote
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