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.
In this study, the melting-cooling method was used to prepare the chalcogenide compound S60-Se40-X-PbX. Four samples were obtained by partial replacement of Selenium with Lead in the weight ratios x = 0, 10, 20, and 30, respectively. The materials were mixed separately, ground, placed in quartz ampoules, and heated to 500 degrees Celsius. After conducting several operations on the samples, their insulating properties were studied, represented by the real dielectric constant and the imaginary dielectric constant, and the electrical conductivity was measured as a function of the frequency. It was found that partial replacement plays an impo
Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calcul
... Show MoreThis study aims at identifying the activation of the role of feminine leaders in educational decision-making in educational administrations in the Northern Borders Province in light of the Kingdom's vision 2030. It also aims to identify what educational leadership is, to study the conceptual framework of the contemporary education decision-making process, and to examine the reality of the problems of feminine leaders in educational decision-making in the educational administrations in the Northern Borders. In addition, it tries to develop a proposed vision to activate the role of feminine leaders in educational decision-making in Educational Administrations in the Northern Borders Province in light of Vision 2030. To achieve the objectiv
... Show MoreThe earth's surface comprises different kinds of land cover, water resources, and soil, which create environmental factors for varied animals, plants, and humans. Knowing the significant effects of land cover is crucial for long-term development, climate change modeling, and preserving ecosystems. In this research, the Google Earth Engine platform and freely available Landsat imagery were used to investigate the impact of the expansion and degradation in urbanized areas, watersheds, and vegetative cover on the land surface temperature in Baghdad from 2004 to 2021. Land cover indices such as the Normalized Difference Vegetation Index, Normalized Difference Water Index, and Normalized Difference Built-up Index (NDVI, NDWI, an
... Show MoreThe current research aims to identify the effectiveness of a computerized program in developing mathematical skills among the first cycle students in basic education schools in the Sultanate of Oman. The two researchers used the quasi-experimental approach on an intentional sample consisting of (40) male and female students at Al Kawakeb School for Basic Education (1-4). Two of the basic fourth-grade classes and then randomly distributing them into two groups, one is experimental (20) male and female students who followed the computerized interactive program, and the other is (20) male and female students followed the traditional way. On the other hand, its reliability has reached (0.81), and the results of the research have concluded th
... Show MoreThe study aims to examine the estimation of a sample of Palestinian University students in Gaza governorate to the contribution of teaching human sciences in their political education. It further aims to reveal whether there are statistically significant differences at a significance level (α≤ 0.05) between the averages of the sample. Such differences might be attributed to the following variables: sex, residential area, specialization. To achieve this, the researcher used the descriptive approach by applying a tool of (50) items on (618) randomly chosen male and female students from the largest Palestinian universities in the governorates of Gaza. Results have shown that: the overall degree of estimation to the contribution of teachi
... Show MoreThe current work reports a new Schiff base [N1-benzylidenebenezene-1,2-diamine(L) = C20H16N2] has been synthesized from benzaldehyde (C6H5CHO) and O- aminoaniline (O-C6H4(NH2)2. Metal mixed ligand complexes of the Schiff base were prepared from chloride salts of Zn(II), Cd(II) and Hg(II) in ethanol and 8-hydroxyquinoline(8HQ)(C9H7NO) containing sodium hydroxide. All the complexes were characterized on the basis of their; FT-IR and U.V spectra, melting point, molar conductance, and determination of the percentage of the metal in the complexes by flame (AAS). In the all complexes, (8HQ) behaves as a bidentate ligand as primary ligand through –-OH phenolic group and –N groups of pyridine group. Also, the prepared ligand (L) was bidentate i
... Show Morethis study was perform to defined the effect of fungus Metarhiziumanisopliae Sorokin with concentrations 5x101, 5x103 and 5x105 spore/ ml and Actelic insecticide with concentration 0.001% in in rate of germinate treated string bean seeds also study effect of packed bags in two different type: jute and polypropylene bags which treated with fungal suspension pervious mention and insecticide in rate infested the string bean seeds packed in it.Results of the study showed the following: Lower rate of weight loss of cowpea seeds appear in poly propylene bags 4.41, 5.95% after six months of treatment with 5x 105 spore/ ml and Actelic insecticide respectively compared with 15.08% to control treatment. The fungal concentrations and insecticide not
... Show MoreThe aim of the research is to measure the efficiency of the companies in the industrial sector listed in the Iraqi Stock Exchange , by directing these companies to their resources (inputs) towards achieving the greatest possible returns (outputs) or reduce those resources while maintaining the level of returns to achieve the efficiency of these companies, therefore, in order to achieve the objectives of the research, it was used (Demerjian.et.al) model to measure the efficiency of companies and the factors influencing them. The researchers had got a number of conclusions , in which the most important of them is that 66.6% of the companies in the research sample do no
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