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.
The junction between polythiophene, a conducting polymer formed by electrochemical polymerization, and n-type silicon was studied the temperature and doping dependencies were observed in the junction characteristics. The increase of junction temperature leads to increase the saturation current, the barrier height, and decrease of the ideality factor for junction. While the reduction in doping concentration causes a decrease in the forward current. The results were explained according to the conventional Schottky diode theories.
Ziziphora persica Bunge is recorded as a new Study in Iraq. This species has been collected from Jabal Sinjar in Nineveh province in the north western part of Iraq. The morphological characters, habitat and geographical distribution of the species with a key to Ziziphora L. species in Iraq have been provided.
Silicon nanowire arrays (SiNWs) are created utilizing the metal-assisted chemical etching method with an Ag metal as a catalyst and different etching time of 15, 30, and 60 minutes using n-Si (100). Physical properties such as structural, surface morphology, and optical properties of the prepared SiNWs are studied. The diameter of prepared SiNWs ranged from 20 to 280 nm, and the reflectance in the visible part of the wavelength spectrum was less than 1% for all prepared samples. The obtained energy gap of prepared SiNWs was around 2 eV, which is higher than the energy gap of bulk silicon. X-ray diffraction (XRD) has diffraction peaks at 68.70o for all prepared samples. The heterojunction solar cell was fabricated based on the
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Emily Bronte is born in Yorkshire on 30 July 1818. Her father, Rev. Patrick Bronte, is a man of intelligence and determination which enables him to gain an admission as a sizar to 81. John's Cambridge in 1802. He has six children where Emily is the fifth. The mother is a young beautiful girl who belong to an important family. Both Emily's parents try to teach
Their children well, support them all the time and elevate them to
"-.../
high levels. This causes an eagerness towards reading and writing, but the happiness of the children is affected by the sickness and later on by the death of their mother in 1821. After that things would
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This investigation presents an experimental and analytical study on the behavior of reinforced concrete deep beams before and after repair. The original beams were first loaded under two points load up to failure, then, repaired by epoxy resin and tested again. Three of the test beams contains shear reinforcement and the other two beams have no shear reinforcement. The main variable in these beams was the percentage of longitudinal steel reinforcement (0, 0.707, 1.061, and 1.414%). The main objective of this research is to investigate the possibility of restoring the full load carrying capacity of the reinforced concrete deep beam with and without shear reinforcement by using epoxy resin as the material of repair. All be
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The contemporary role of administrative accounting Renewal or threat
One of the artificial lightweight aggregates with a wide range of applications is Lightweight Expanded Clay Aggregate. Clay is utilized in the production of light aggregates. Using leftover clay from significant infrastructure development projects to manufacture lightweight aggregates has a favorable environmental impact. This research examines the expanded clay aggregate production process and the impact of processing parameters on its physical and mechanical qualities. It also looks at secondary components that can be used to improve the qualities of concrete with expanded clay aggregates. The effect of the quantity of expanded clay aggregate on the fresh, hardened, and durability qualities of concrete is also studied.
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If we go beyond the technical aspects of the Web 2.0, and we focus specifically on its interactive characteristics, we may say it represents not only a fundamental shift in the structure of the press institutions and its practices but also a shift in the relationships that existed, previously, between the press and the audience. Web 2.0 has enabled the newspapers to renovate their representations and practices of the profession and opens to the new horizons either in terms of readership or advertising revenues. Parallel to that it also has empowered the user to transcend the passivity he has always been confined in and has become a more active participant in the creation and generation of media contents even though this practice is somew
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