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.
Heterocyclic compounds are employed in many applications, and numerous researchers have created liquid crystals by adding heterocyclic to the structures of these molecules. This work includes the synthesis and characterization of new compounds that contain 5H-thiazolo [4,3-b][1,3,4] thiadiazol united in multiple steps, starting with the synthesis of the aldehyde compound [I] by reaction chloro ethyl acetate with 4-hydroxybenzaldehyde in the presence of ethanol and potassium carbonate, followed by reactions with thiosemicarbazide, mercapto acetic acid in sulphuric acid to produce compound [II] then reflux compound [II] with hydrazine hydrate to product compound [III], after that reaction the later compound with nalkoxybenzaldehyde [IV]n and
... Show More
The current study aimed to reveal the role of the high school (boys) in the Governorate of Qurayyat (KSA) in promoting intellectual security of students, and whether there were differences in the estimates of the study sample due to the variables; the current position, academic qualification, teaching specialization and years of experience. This study was conducted by applying the analytical descriptive method, and used questionnaire as a tool for data collection. The survey consisted of (44) ite
... Show MoreIn this study, a Hydroxyapatite (HA) coating was prepared on a titanium implant by an electrochemical deposition process. The titanium pre-treatment by anodizing in 1.65 mol/L sulfuric acid with (10V) at room temperature. The deposition was all conducted at a constant voltage of 6.0 V, for 1 h at room temperature. The coatings thus prepared were characterized with Fourier transform infrared spectroscopy (FTIR) and thickness of the coated layer.The electrochemical deposition of HA occurred on the titanium as a cathode. Coated titanium by HA after anodizing revealed a good corrosion protection efficiency even at a temperature ranged (293-323) K in artificial saliva. Activation energy and pre-exponential factor (kinetic parameters) were calcul
... Show More
(13)
The effect of considering the third dimension in mass concrete members on its cracking behavior is investigated in this study. The investigation includes thermal and structural analyses of mass concrete structures. From thermal analysis, the actual temperature distribution throughout the mass concrete body was obtained due to the generation of heat as a result of cement hydration in
addition to the ambient circumstances. This was performed via solving the differential equations of heat conduction and convection using the finite element method. The finite element method was also implemented in the structural analysis adopting the concept of initial strain problem. Drying shrinkage volume changes were calculated using the procedure sug
(17)
(15)
This study was conducted in the Poultry farm of the animal during the Production department, Iraqi during the (Ministry of Science and Technology) period from 3-9-2001 to 8-4-2002. The objectives of this study were to evaluate the effect of low – level chronic aflatoxicosis on performance (body weight, feed conversion efficiency and mortality), Serum biochemistry and activity of some enzymes (GOT,GPT, ALKP, LDH). A total of 300 male chicks of broiler breeder (Faw–Bro) were used. Chicks at day 1 of age were fed diets contaminated with aflatoxine at levels of 0, 0.3, 0.6, 0.9, 1.2, and 1.5 the feeding period were extended to 8 weeks. The data were subjected to analysis of variance by the completely randomized design. The results showed
... Show More
هذه الدراسة مكرسة للخصائص الوظيفية والدلالية المعقدة للفئات اللفظية من التوتر والنوع في اللغة الروسية سيتم الكشف في هذه الدراسة عن السمات الدلالية والأسلوبية للفرق بين الأفعال المكتملة وغير المكتملة، قد تكون الاختلافات مرتبطة بخصائص المعاني المعجمية للكلمات، وكذلك معاني اللواحق المكونة للكلمات) السوابق واللواحق). يعكس استخدام هذه الفئة النحوية في أنماط مختلفة بوضوح تفاصيل كل منها، لأن درجة واقعية ال
... Show More