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.
This study aimed to investigate the influence of longitudinal steel embedded tubes located at the center of the column cross-section on the behavior of reinforced concrete (RC) columns. The experimental program consisted of 8 testing pin-ended square sectional columns of 150×150 mm, having a total height of 1400 mm, subjected to eccentric load. The considered variables were the steel square tube sizes of 25, 51 and 68 mm side dimensions and the load eccentricity (50 and 150) mm. RC columns were concealed steel tubes with hollow ratios of 3%, 12% and 20% depending on tube sizes used. The experimental results indicated an improvement in the overall behavior of eccentric columns when steel embedded tubes are used. The maximum gain in
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The optical absorption data of Hydrogenated Amorphous Silicon was analyzed using a Dunstan model of optical absorption in amorphous semiconductors. This model introduces disorder into the band-band absorption through a linear exponential distribution of local energy gaps, and it accounts for both the Urbach and Tauc regions of the optical absorption edge.Compared to other models of similar bases, such as the O’Leary and Guerra models, it is simpler to understand mathematically and has a physical meaning. The optical absorption data of Jackson et al and Maurer et al were successfully interpreted using Dunstan’s model. Useful physical parameters are extracted especially the band to the band energy gap , which is the energy gap in the a
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RM Abbas, AA Abdulhameed, AI Salahaldin, International Conference on Geotechnical Engineering, 2010
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The bifurcation of the constitutional rights of one of the techniques used by the constitutional court to expand the scope of the constitutional right to explicit, and access to the fact that guarantees constitutional rights, and establishes the constitutional elimination of this technique on a particular bond is the constitutional terms of reference, and in the light of his discretion in the exercise of the constitutional powers of , and tends at times To the adoption of a broad branching approach, which confers on the constitutional text containing constitutional rights a wider scope than the scope of an explicit right.
the sera levels of luteninizing hormone were investgaited prior tq surgery in 10 postmenopaisal women with benign and 10 postmenopausal women with maliganant healthy
The objective of this study was to isolate and identify the asparaginase-producing bacteria, then purify and characterize the enzyme in order to investigate their properties in the future. Fifteen local bacterial isolates were isolated from various sites in the city of Baghdad, identified by conventional morphological and biochemical procedures, and confirmed using vitek 2 methods, and submitted to primary screening processes for asparaginase production. For secondary screening, eight isolates with the greatest yellow zone ability on a specific solid medium were chosen. Bacillus sp. was reported to have the highest enzyme production (7.5 U/mg proteins). After 24 hours of incubation, submerged fermentation yielded optimal conditi
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