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 dispersion of supported Pt and Pt–Ir reforming catalysts have been studied, after treatment with oxidative and reducing atmosphere. Methylcyclohexane dehydrogenation reaction in the absence of hydrogen was used as a test reaction. An attempt was made to relate the behavior of the catalysts upon subject to reaction, to the dispersion of the same type of catalysts upon treatment with similar atmosphere and temperatures which appeared in literature. The total conversion of reaction can be explained by a change in metal dispersion. Thus, methylcyclohexane dehydrogenation reaction appears to be a really “structure sensitive” reaction.
The toluene yield increases as the oxidation temperature i
... Show MoreA mixture model is used to model data that come from more than one component. In recent years, it became an effective tool in drawing inferences about the complex data that we might come across in real life. Moreover, it can represent a tremendous confirmatory tool in classification observations based on similarities amongst them. In this paper, several mixture regression-based methods were conducted under the assumption that the data come from a finite number of components. A comparison of these methods has been made according to their results in estimating component parameters. Also, observation membership has been inferred and assessed for these methods. The results showed that the flexible mixture model outperformed the
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The introduction to the research included a presentation of some physical characteristics and their importance in sports, including the speed of kinesthetic response response and the extent of its usefulness and importance, especially for soccer goalkeepers, as it is the most important element that goalkeepers must have, and it is also the main key to the excellence and development of all physical and kinesthetic response qualities and skills of a goalkeeper. Football. The speed of kinesthetic response response and reaction is one of the requirements of the game of football, as well as all other sports and even in general professional life. Its importance is highlighted for the football goalkeeper, so he must master it perfectly to perform
... Show MoreObjective:Fluorid-containing dental alginate impression materials can exert a considerable reduction in
enamel solubility. The objective was to evaluate the effect of fluoride addition on the setting time and
compressive strength of alginate impression materials.
Methodology: 60 samples were constructed from alginate impression material (30 samples for setting
time test and 30 samples for compressive strength test).Specimens of each test divided into three
subgroup. Group A: 10 specimens of alginate were mixed with distilled water [control], Group B: 10
specimens of alginate were mixed with100-ppm fluoride and Group C:10 specimens of alginate were
mixed with 2%Naf.
Results: the result of setting time test showed t
Background Over the past decade there has been a growing awareness of, and interest in, the trace element concentration differences between normal and diseased tissues. Significant changes in tissue concentrations of Zinc (Zn) and Copper (Cu) have been previously reported in inflammation and cancer of certain human tissues.
Aim:(1)To correlate between Zn and Cu concentrations and the histological picture of normal and certain inflamed human tissues, namely the gall bladder (GB) the vermiform appendix (VA), visceral adipose tissue (VAT) and subcutaneous adipose tissue (SAT). (2) to detect whether there is a difference in the above-mentioned parameters between VAT and SAT. (3) to obtain recordings for trace element levels in human tissu
Isatin (1H-indole-2, 3-dione) and its analogs are an important class of heterocyclic compounds. N-benzyl isatins and Schiff bases of isatin analogs have been reported to demonstrate a variety of biological activities. This work illustrates the synthesis of new N-benzylisatin Schiff bases and studies their biological activity. Firstly, Isatin and its analogs; 5-methoxyisatin, 5-fluoroisatin reacted with benzyl iodide to obtain N-benzylated derivatives of isatins 2 (ac). Secondly, these compounds were reacted with different amines (sulphanilamide and 4-methyl sulphonyl aniline) separately, to obtain Schiff bases compounds 3 (ac) and 4 (ac), respectively. The synthesized compounds were characterized by using FT-IR and 1HNMR spectroscopy. The s
... Show MoreMany problems are facing the installation of piles group in laboratory testing and the errors in results of load and settlement are measured experimentally may be happened due to select inadequate method of installation of piles group. There are three main methods of installation in-flight, pre-jacking and hammering methods. In order to find the correction factor between these methods the laboratory model tests were conducted on small-scale models. The parameters studied were the methods of installation (in-flight, pre-jacking and hammering method), the number of piles and in sandy soil in loose state. The results of experimental work show that the increase in the number of piles value led to increase in load carrying capacity of piled raft
... Show MoreThe aim of this paper is to present the numerical method for solving linear system of Fredholm integral equations, based on the Haar wavelet approach. Many test problems, for which the exact solution is known, are considered. Compare the results of suggested method with the results of another method (Trapezoidal method). Algorithm and program is written by Matlab vergion 7.
This paper presents new modification of HPM to solve system of 3 rd order PDEs with initial condition, for finding suitable accurate solutions in a wider domain.
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Investigation of the adsorption of Chromium (VI) on Fe3O4 is carried out using batch scale experiments according to statistical design using a software program minitab17 (Box-Behnken design). Experiments were carried out as per Box-Behnken design with four input parameters such as pH (2-8), initial concentration (50–150mg/L), adsorbent dosage (0.05–0.3 g) and time of adsorption (10–60min). The better conditions were showed at pH: 2; contact time: 60 min; chromium concentration: 50 mg/L and magnetite dosage: 0.3 g for maximum Chromium (VI) removal of (98.95%) with an error of 1.08%. The three models (Freundlich, Langmuir, and Temkin) were fitted to experimental data, Langmuir isotherm has bette
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