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.
Three ligands were prepared, spectroscopic method and elemental analysis verified their structures. The L1 and L2 ligands are flavylium salts while the third one L3 is a Flavon. The reactions between transition metal salts and the ligands have synthesized two groups of new metal complexes, one group contains L1, L3 coordinated with the metal ion. The other group contains L2, L3 and the metal. These complexes have been identified by available spectroscopic tools (UV-Visible and IR), the C.H.N results confirmed the proposed structures. The experimental data disclosed that the complexes were coordinated by 6the coordinate with mono-and bidentate ligands forming octahedral structure, in which L3 acts as monodentate and L1, L2 as bidentate ligan
... Show MoreThis paper deals with the description of the system of formation and derivation of words in the Russian language. In this work, we will present recent trends in the study of the Russian language that deal with vocabulary formation. The lexical system of the Russian language is associated with a common (or opposite) meaning; similar (or opposite) in stylistic characteristics; united by a common type of word formation; related to a common descent and belonging to a vocabulary of much or little use, etc. The results of the most prominent linguists and specialists who dealt with this topic will be presented, in addition to presenting their different views on word formation. The words of the Russian language consist of mor vimat that participate
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The present study was included the isolation of Keratinophilic fungi from water samples taken from 19 indoor public swimming pools in Baghdad during four season (summer ,fall ,spring ,and winter). Isolation period was September 2011and September 2012 . Samples were collected from different places in swimming pool . Sixteen keratinophilic fungal species, belonging to twenty –one genera were isolated using Surface Dilution Plating (SDP) and Hair Bait Technique (HBT) . Aspergillus genus was the most frequent and occurrence (19.84%), followed by Trichophyton (11.60%) and Fusarium (7.59% ) . The most common fungal infection occurred in summer season (42.16%) , and the most frequent month manifestation of species occurred in August
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The aim of the current study is to identify the morphological description of the tongue in mongoose (Herpestes javanicus) and its relation to the feeding pattern. For this purpose the (5) samples of tongues were dissected from the head of mongoosecaught from different areas of Al-Najaf province, cleaned in normal saline and examined under the dissecting microscope. The results showed the absence of the middle groove in the lingual apex area. As well as the absence of lingual prominence in the body area. The dorsal surface is characterized by the presence of four types from lingual papillae (filiform, cylindrical, fungiform, circumvallate), while the ventral surface is free of lingual papillae. The filiform papillae spread throughout the dor
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Anise and thyme crude extract were used to prepare a lotion for topical application due to their antimicrobial, germicidal and antifungal effects. Two formulas were prepared using the mentioned natural plants, formula 2 (selected lotion) was the most acceptable one which contained veegum and xanthan gum as suspending agents in addition to other exceipients providing it good properties with high physical stability because of its flocculating, pouring, resuspending easily with sedimentation volume (F) 0.96. In addition to unchangeable odor and color with expiration date of one year. While the Preliminary clinical study was done using this lotion on 10 patients with infecious viral skin diseases, it was found that this lotion was successful
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In this research work, the novel polymer base on acrylamide N-methylene lactic and glycolic acid was synthesized and its structural performances were identified by the IR, 1H NMR and 13C NMR spectroscopic investigations. The influencing factors and kinetics of polymerization, viscosity performance were studied and quantum chemical calculations were used to identify the correlation between the structure and properties. It was determined that the polymerization rate of the examined monomers in an aqueous solution, in the presence of DAA, adheres to the standard rules for radical polymerization of acrylamide monomers in solution. An investigation into the pH solution's impact on the kinetics of radical polymerization of acrylamido-N-methyle
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Levels of primary education are varying in Sulaimaniyah Province, which defines as a lower stage of education process and seems to be found in most settlements to save the individual and community from illiteracy in its traditional notion which means the individuals, potentiality for reading and writing if he/she graduated from this stage successfully. The research can put the priority for goodness of primary education service within Sulaimaniyah Province that includes Sulaimaniyah city as a dominance based on statistical indicator which called the standardized score (z). The indicator (z) calculated for the basic items of primary education to diagnosis the range of developing that service in Sulaimaniyah city especially and put
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