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.
... Show MoreThe present article studies the specific cultural features contained in phraseological units. The problem is approached through three different levels:
- The modern linguistic meaning.
- Lexical components of phraseological units.
- The first variables of linguistic units.
The paper emphasizes the gradual process of the cultural charge in the semantic structure of phraseological units.
Наша Статья посвящена вопросам анализа национ-ально - культурной сп
Background : The aim of this work is to study the clinical features and causative fungi of tinea pedis in diabetic and non-diabetic patients. Result : Tinea pedis was estimated to be the second most common skin disease in the United States, after acne. Up to 15% of the U.S., population may have tinea pedis. Across Europe and East Asia, prevalence rates reach 20 %. Methods: The Complete history taking regarding: age, sex, occupation, residency, history of diabetes and diabetic profile (fasting blood sugar and post prandial).and Clinical examination of the feet Aim of the study : The aim of this work was to study the clinical features and causative fungi of tinea pedis in diabetic and non-diabetic patients Conclusion : Tinea pedis is more
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In this work 2-hydrazino pyrimidine (1) was prepared from 2-mercapto pyrimidine with hydrazine hydrate. Treatment of (1) with active methylene compounds gave 2-(3,5-dimethyl -1 H – Pyrazole-1-yl) pyrimidine , whereas the reaction of (1) with carboxylic anhydride namely maleic anhydride or 1,2,3,6-tetra hydro phthalic anhydride yielded 1-Pyrimidine-2-yl-1,2-dihydro pyridazine-3,6-dione (3) and 2 – Pyrimidin -2-yl -2,3,4 a ,5,8 a – hexahydro phthalazine 1,4 – dione (4) . Reaction of (1) with phenyl isothiocyanate and ethyl chloro acetate afforded 3-Phenyl-1,3-thiazolidine-2,4-dione-2( pyrimidine -2- yl hydrazone (6) Azomethine (7-10) were prepared through condensation of (1) with aromatic aldehydes or ketones, then comp
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In this paper, the first integrals of Darboux type of the generalized Sprott ET9 chaotic system will be studied. This study showed that the system has no polynomial, rational, analytic and Darboux first integrals for any value of . All the Darboux polynomials for this system were derived together with its exponential factors. Using the weight homogenous polynomials helped us prove the process.
Motives: The research deals with the issue of urban sprawl on agricultural lands. It is an urban problem caused by rapid urbanization and poor planning. It is considered one problem that threatens cities with environmental and health disasters. It also threatens agricultural life and the green belt surrounding cities. Changes in urban sprawl on agricultural land are associated with complex processes that lead to multiple social, economic, political, and environmental risks and thus pose a threat and an obstacle to the sustainability of cities. Aim: The research aims to study and evaluate the reality of the city of Baghdad and the extent of its ability and flexibility to withstand the disaster of urban sprawl on agricultural lands. T
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In this present paper, an experimental study of some plasma characteristics in dielectric barrier discharge (DBD) system using several variables, such as different frequencies and using two different electrodes metals(aluminium (Al) and copper (Cu)), is represented. The discharge plasma was produced by an AC power supply source of 6 and 7 kHz frequencies for the nitrogen gas spectrum and for two different electrodes metals(Al and Cu). Optical emission spectrometer was used to study plasma properties (such as electron temperature ( ), electron number density ( ), Debye length ( ), and plasma frequency ( )). In addition, images were analysed for the plasma emission intensity at atmospheric air pressure.
The robot arm is the most popular robotic form used in industry. Thus, it is crucial to make a system programming which could controlled the movement of each part in the industrial robot to make it works properly. One of the simplest models of the robot arm is EDARM ED-7100 which has a controller to control the movement of the robot arm manually. In this study, the robot controller has been redesigned in order to improve this robot's function. The new controller system used AT89S52 microcontroller which has wire connected to the robot hand. A function has been added with this controller to improve the system of controlling and becomes better than the previous system (only manually). The functions of the new system include three mo
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