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.
AA Noaimi, IRAQI JOURNAL OF COMMUNITY MEDICINE, 2013 - Cited by 1
AG Al-Ghazzi, 2009
Abstract
The current research aims to identify the psychological security of students in the kindergarten department and identify if there is a significant difference between stage one and stage four students. To do this, the researcher adopted the psychological research scale of (Al-mohamdawi, 2007) that consisted of (30) items. It was administered to (120) female students chosen randomly from the kindergarten department in the college of education for women for the academic year (2029-2021). The results revealed that students in the kindergarten department have psychological security. There is a significant difference between stage one and four students in favor of stage four students.
The present work evaluated the differences in mechanical properties of two athletic prosthetic feet samples when subjected to impact while running. Two feet samples designated as design A and B were manufactured using layers of different orientations of woven glass fiber reinforced with unsaturated polyester resin as bonding epoxy. The samples’ layers were fabricated with hand lay-up method. A theoretical study was carried out to calculate the mechanical properties of the composite material used in feet manufacturing, then experimental load-deflection test was applied at 0 degree position and 25 degree dorsiflexion feet position and impact test were applied for both feet designs to observe the behavior
... Show MoreThe indicators were important core for any work, and may be occurring this indicators way of communicating among planers and decision makers, even also for public participating, do make any decision. The urban and regional planning is one of those science highly depending on using indictors, for two reasons, first, way to communicating ideas between specialist and non-specialist, (politician and decision makers), the second one, this field are multidisciplinary science, so the need indictors to clearing thoughts among different backgrounds in one team, as common language.
This research tries to clear importance of GIS in forming and building Spatial Planning Indicators, to cross communication problem among planning g
... Show MoreChanging oil-wet surfaces toward higher water wettability is of key importance in subsurface engineering applications. This includes petroleum recovery from fractured limestone reservoirs, which are typically mixed or oil-wet, resulting in poor productivity as conventional waterflooding techniques are inefficient. A wettability change toward more water-wet would significantly improve oil displacement efficiency, and thus productivity. Another area where such a wettability shift would be highly beneficial is carbon geo-sequestration, where compressed CO2 is pumped underground for storage. It has recently been identified that more water-wet formations can store more CO2. We thus examined how silica based nanofluids can induce such a wettabil
... Show MoreThe non-isothermal crystallization kinetics and crystalline properties of nanocomposites poly butyleneterephthalate, [PBT] /multiwalled-carbon nanotubes (MWCNTs) were tested by differential scanning calorimetry (DSC). PBT/(MWCNTs) nanocomposite was prepared by ultrasonicated of MWCNTs (0.5, 1, 2, 4 wt %) in dichloromethane (DCM) and after that the powdered PBT polymer was added to the MWCNTs solution. The non-isothermal crystallization results show that increasing the MWCNTs contents, decreased the melting temperature (Tm) of PBT/(MWCNTs) nanocomposite as compared with pure PBT, while resulting in improving the degree of crystallinity. These results indicated that a little amount of MWCNTs can be evident strong nucleating agent in PBT na
... Show MoreDue to the development that occurs in the technologies of information system many techniques was introduced and played important role in the connection between machines and peoples through internet, also it used to control and monitor of machines, these technologies called cloud computing and Internet of Things. With the replacement of computing resources with manufacturing resources cloud computing named converted into cloud manufacturing.
In this research cloud computing was used in the field of manufacturing to automate the process of selecting G-Code that Computer Numerical Control machine work it, this process was applied by the using of this machine with Radio Frequency Identification and a AWS Cloud services and some of py
... Show MoreThis project introduces a prospective material for photonic laser applications. The material is olive oil which is classified as organic compound, having a good nonlinear optical properties candidate to be used in photonic applications. A high purity sample of olive oil has been used. The theoretical calculation to generate third harmonic wave using olive oil has been determine using MATLAB program. THG (λ=355nm) intensity has been determined at two cases of sample thicknesses 1mm and 10mm. The minimum threshold incident intensity to obtain THG intensity are equal Iω=7530 mW/cm2 at L=1mm and Iω= 6220 mW/cm2 at L=10mm. The possibility of generation of third harmonic in olive oil inside
... Show MoreStarting from 4, - Dimercaptobiphenyl, a variety of phenolic Schiff bases (methylolic, etheric, epoxy) derivatives have been synthesized. All proposed structure were supported by FTIR, 1H-NMR, 13C-NMR Elemental analysis all analysis were performed in center of consultation in Jordan Universty.