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.
Before the unit environmental problems serious the issues of the environment and conservation of contemporary issues important in the developed and developing worlds, it was natural that leads increasing global awareness to alert a group of intellectuals, scientists and politicians to the seriousness of this problem and the call to take steps deeper and more comprehensive with respect to the environment humanitarian based on the study of the various elements of this environment and a greater understanding of the relationships among them, and on this basis, steps have been taken to target the environment and to identify problems and make efforts to achieve the goals I: stop the deterioration of the environment and the second impro
... Show MoreSimple, sensitive and economical spectrophotometric methods have been developed for the determination of cefixime in pure form. This method is based on the reaction of cefixime as n-electron donor with chloranil to give highly colored complex in ethanol which is absorb maximally at 550 nm. Beer's law is obeyed in the concentration ranges 5-250 µg ml-1 with high apparent molar absorptivities of 1.52×103 L.mole-1. cm-1.
New compounds containing heterocyclic units have been synthesized. These compounds include 2-amino 5- phenyl-1,3,4-thiadiazole (1) as starting material to prepare the Schiff bases 2N[3-nitrobenzylidene -2 hydroxy benzylidene and 4-N,N-dimethyl aminobenzylidene] -5-phenyl-1,3,4-thiadiazole (2abc) , 2N[3-nitrophenyl, 2-hydroxyphenyl or 4-N,N-dimethylaminophenyl] 3-]2-amino-5-phenyl-1,3,4-thiadiazole]-2,3-dihydro-[1,3]oxazepine-benzo-4,7-dione] (3abc), 2N[3-nitrophenyl,2-hydroxyphenyl,4-N,N-dimethylaminophenyl]-3-[2-amino-5-phenyl-1,3,4-thiadiazole-2-yl]-2,3-dihydro-[1,3]oxazepine-4,7-dione[(4abc), 2-N-[3-nitrophenyl, 2-hydroxyphenyl or 4-N,N-dimethylaminophenyl]-3-[2-amino-5-phenyl-1,3,4-thiadiazole-2yl]-1,2,3-trihydro-benzo-[1,2-e][1,3] diaz
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The present study aims at analyzing the polysemy of the English preposition in from the cognitive linguistic (CL) point of view using Evans' and Tyler's approach (2003). The perplexity faced by Iraqi second language learners (L2) due to the multi-usages of this preposition has motivated the researcher to conduct this study. Seventy-six second year university students participated in this experimental study. The data of the pre-test and post-test were analyzed by SPSS statistical editor. The results have shown the following: First, a progress of more than (0.05≤) has been detected as far as students' understanding of the multiple usages of the preposition in is concerned. Second, the results of the questionnaire have s
... Show MoreThis study has dealt with, the issue of classification of rural road network , in addition to prepare a suggested for the classification for this network in Iraq , this classification account , the specifications and characteristics of rural roads, population, and the range taking of settlements , then this classification was applied on the rural road network in the Najaf province there are four categories of classification ,the first is major arterial rural roads divided into two major arterial and minor arterial roads , while the second category collected roads which was divided into minor arterial roads and main collected roads. The third category was represented by Local Roads , it has been divided into paved roads and unpaved, the f
... Show MoreThe study aims to investigate the antimicrobial activity of propolis obtained from different regions of Iraq compared with that of propolis obtained from Iran. Samples were investigated for their antimicrobial activity against Staphylococcus aureus, Pseudomonas aeruginosa, Eschericha coli, Klebsiella pneumoniae, Bacillus cereus , Staphylococcus epidermidis and Candida albicans using standard antimicrobial assays. Marked variations in the antimicrobial activity of the different propolis samples were observed, the method of extraction selected gives the highest antimicrobial activity and the best alcohol concentration using in the extraction of propolis , then the crude extract of propolis showed synergistic effect with some antibiotics in
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SiO2 nanostructure is synthesized by the Sol-Gel method and thin films are prepared using dip coating technique. The effect of laser densification is studied. X-ray Diffraction (XRD), Fourier Transformation Infrared Spectrometer (FTIR), and Field Emission Scanning Electron Microscopy (FESEM) are used to analyze the samples. The results show that the silica nanoparticles are successfully synthesized by the sol-gel method after laser densification. XRD patterns show that cristobalite structure is observed from diode laser (410 nm) rather than diode laser (532 nm). FESEM images showed that the shape of nano silica is spherical and the particles size is in nano range (? 100 nm). It is concluded that the spherical nanocrystal structure of silica
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