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.
A mathematical model was proposed to study the microkinetics of esterification reaction of oleic acid with ethanol over prepared HY zeolite catalyst. The catalyst was prepared from Iraqi kaolin source and its properties were characterized by different techniques. The esterification was done under different temperature (40 to 70˚C) with 6:1 for molar ratio of ethanol to oleic acid and 5 % catalyst loading.
The microkinetics study was done over two period of time each period was examined individually to calculate the reaction rate constant and activation energy. The impact of the mass transfer resistance to the reactant was also investigated; two different studies have been accomplished to do this purpose.
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The current study presents the simulative study and evaluation of MANET mobility models over UDP traffic pattern to determine the effects of this traffic pattern on mobility models in MANET which is implemented in NS-2.35 according to various performance metri (Throughput, AED (Average End-2-end Delay), drop packets, NRL (Normalize Routing Load) and PDF (Packet Delivery Fraction)) with various parameters such as different velocities, different environment areas, different number of nodes, different traffic rates, different traffic sources, different pause times and different simulation times . A routing protocol.…was exploited AODV(Adhoc On demand Distance Vector) and RWP (Random Waypoint), GMM (Gauss Markov Model), RPGM (Refere
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A mathematical model was proposed to study the microkinetics of esterification reaction of oleic acid with ethanol over prepared HY zeolite catalyst. The catalyst was prepared from Iraqi kaolin source and its properties were characterized by different techniques. The esterification was done under different temperature (40 to 70˚C) with 6:1 for molar ratio of ethanol to oleic acid and 5 % catalyst loading. The microkinetics study was done over two period of time each period was examined individually to calculate the reaction rate constant and activation energy. The impact of the mass transfer resistance to the reactant was also investigated; two different studies have been accomplished to do this purpose. The e
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A new nano-sized NiMo/TiO2-γ-Al2O3 was prepared as a Hydrodesulphurization catalyst for Iraqi gas oil with sulfur content of 8980 ppm, supplied from Al-Dura Refinery. Sol-gel method was used to prepare TiO2- γ-Al2O3 nano catalyst support with 64% TiO2, 32% Al2O3, Ni-Mo/TiO-γ-Al2O3 catalyst was prepared under vacuum impregnation conditions to loading metals with percentage 3.8 wt.% and 14 wt.% for nickel and molybdenum respectively while the percentage for alumina, and titanium became 21.7, and 58.61 respectively. The synthesized TiO2- γ-Al2O3 nanocomposites and Ni-Mo /TiO2
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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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