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 accounting system of government is considered an important tool to follow up the financial transactions that reflect the activities of governmental units and by which the useful information for estimating governmental annual revenues and expenditures are provided through the state public budget because it is an information system that provides detailed past performance, as well as measures the efficiency of the governmental agencies performance in implementing the budget, and the of success governmental units is measured through the type of services and programs offered, their size and the possibility of achieving the objectives assigned to them. The medical evacuation program is one of the medical and curative health services provid
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The aim: In this study, we present and evaluate the vest-over-pants technique as a simple way to correct urethrocutaneous fistulas after hypospadias. Materials and methods: Between October 2018 and June 2020, twenty male patients aged 5 to 20 years came to us with post hypospadias repair fistula, these patients underwent vest-over-pant repair of their fistula. The size of fistula was ranging between 2.5-5 mm. The distribution of fistula was coronal (3 patients), distal penile (9 patients), midshaft (2 patients) and proximal penile (6 patients). In 14 patients there were single fistula and 6 patients had more than one fistula. Eleven of patients were exposed to a previous failed fistula repair procedure. Results: Six months after the operati
... Show MoreThis paper focus on study the variations of monthly tropospheric NO2 concentrations over three Iraqi cities Baghdad (33.3° N, 44.4° E), Basrah (30.56° N, 47.8° E) and Erbil (36.3° N, 44.06° E). Monthly NO2 retrievals from the Ozone Monitoring Instrument (OMI) onboard Aura satellite during the period from October 2004 to March 2013 have been used. The results show a high monthly and annual NO2 concentrations at Baghdad than Basra and Erbil may be attribute to high densely populations and a high economic activity. During the whole period, Baghdad, Basrah and Erbil were exhibited an average of NO2 (8.1±2.5), (3.7±1.3) and (3.3±1.7) in unit 1015 molecules
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In this study; a three-dimensional model was created to simulate groundwater in Al-Haydariyah area of the governorate of Al-Najaf. A solid model was created to utilize the cross sections of 25 boreholes in the research region, and it was made out of two layers: sand and clay. The steady-state calibration was employed in six observation wells to calibrate the model and establish the hydraulic conductivity, which was 17.49 m/d for sand and 1.042 m/d for clay, with a recharge rate of 0.00007 m/day. The wells in the research region were reallocated with a distance of 1500 m between each well, resulting in 140 wells evenly distributed throughout the study area and with a discharge of 5 l/s, and the scenarios were run for 1000
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This work deals with kinetics and chemical equilibrium studies of esterification reaction of ethanol with acetic acid. The esterification reaction was catalyzed by an acidic ion exchange resin (Amberlyst- 15) using a batch stirred tank reactor. The pseudo-homogenous and Eley-Rideal models were successfully fitted with experimental data. At first, Eley-Rideal model was examined for heterogeneous esterification of acetic acid and ethanol. The pseudo-homogenous model was investigated with a power-law model. The apparent reaction order was determined to be (0.88) for Ethanol and (0.92) for acetic acid with a correlation coefficient (R2) of 0.981 and 0.988, respectively. The reaction order was determined to be 4.1087x10-3 L0.8/(mol0.8.min) with
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