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 work, silver nanoparticles (AgNPs) were biosynthesized from leaves of Ziziphus mauritiana Lam. jujube plant in Iraq and tested against fungal pathogens. Extract of leaves of Z. mauritiana mixed with 10-3 M AgNO3exposed to slight sunlight for 3 days. Characterization of AgNPs was done using UV-visible spectroscopy, SPM (scanning probe microscopy) and atomic force microscopy (AFM). The change of solution color from pale brown to dark brown and the exhibited maximum peak at 445 nm accepted as an indicator to biosynthesized AgNPs. Aqueous extract of Ziziphus mauritiana is considered as biological reduced and stabilized agent for Ag+ to Ag0. AFM showed the formation of irregular shapes of AgNPs. The biosynthesized silver nanoparticles ha
... Show MoreThe article discusses political discourse as a communicative space of modern politics in the context of the anthropocentric paradigm. The following components of the political discourse have been outlined: the character of the subject and that of the addressee, genres of oral and written speech, the opposition of monologue and dialogue, the functions, the amount of information among the genres, the aim of speech.
The role of internal control is based on the effectiveness of the budget through an analysis of the reality of the budget in the research sample as it was studied in the preparation and preparation stages and the implementation stage. The sample showed that the sample did not comply with what is stated in the Ministry of Finance publication of instructions and ceilings. In the process of preparing and resulting from the occurrence of deviations in large proportions both in the discussion of the Ministry of Finance or when implementation as a low rate of implementation and the absence of allocations for some items, although there is a need for them as well as the transfer of large proportions of transfers both up or down and the purpose o
... Show MoreIn this study, we set up and analyze a cancer growth model that integrates a chemotherapy drug with the impact of vitamins in boosting and strengthening the immune system. The aim of this study is to determine the minimal amount of treatment required to eliminate cancer, which will help to reduce harm to patients. It is assumed that vitamins come from organic foods and beverages. The chemotherapy drug is added to delay and eliminate tumor cell growth and division. To that end, we suggest the tumor-immune model, composed of the interaction of tumor and immune cells, which is composed of two ordinary differential equations. The model’s fundamental mathematical properties, such as positivity, boundedness, and equilibrium existence, are exami
... Show MoreAn antibacterial and antifungal piperonal-derived compound and its Rh(III), Pd(II), Pt(IV), and Cd(II) metal complexes were synthesized and characterized by spectroscopic methods, conductivity, metal analyses and magnetic moment measurements. The nature of the complexes formed in ethanolic solution was studied following the molar ratio method. From the spectral studies, octahedral geometry was suggested for rhodium (III) and platinum (IV) complexes, while a square planer structure was suggested for palladium (II) complex and a tetrahedral geometry for cadmium (II) complex. Structural geometries of these compounds were also suggested in gas phase by using hyperchem-8 program for the molecular mechanics and semi-empirical calculations.
... Show MoreThis article investigates the decline of language loyalty in the age of audiovisual nearness. It is a socio-linguistic review of previous literature related to language disloyalty. It reviews the current theoretical efforts on the impact of audiovisual nearness created by social media and language loyalty. The descriptive design is used. The argument behind this review is that the audiovisual nearness provided by social media negatively affects language loyalty. This article concludes that the current theoretical efforts have paid much attention to the relationship between the audiovisual nearness and language loyalty. Such efforts have highlighted the fact that the social media platforms have provided unprecedented nearness that provoke in
... Show MoreBackground: Cyclin D1 proto-oncogene is an important regulator of (G1 to S) phase progression in many different cell types. The Aims of this study were to evaluate the immunohistochemical expression of Cyclin D1 in mucoepidermoid and adenoid cystic carcinoma of the salivary glands and to correlate the immunoexpression of this protein with the clinicopathological findings. Materials and methods Retrospectively, twelve of archival formalin fixed paraffin embedded tissue samples of salivary Mucoepidermoid and fourteen blocks of adenoid cystic carcinomas obtained from the archives of the department of oral pathology / college of dentistry / Baghdad university, Al-Shaheed Ghazi hospital, were included in this study. Five micrometer sections o
... Show MoreIron oxide(Fe3O4) nanoparticles of different sizes and shapes were synthesized by solve-hydrothermal reaction assisted by microwave irradiation using ferrous ammonium sulfate as a metal precursor, oleic acid as dispersing agent, ethanol as reducing agent and NaOH as precipitating agent at pH=12. The synthesized Fe3O4 nano particles were characterized by X-ray diffraction (XRD), FTIR and thermal analysis TG-DTG. Sizes and shapes of Fe3O4 nanoparticles were characterized by Scanning Electron Microscopy (SEM), and atomic force microscopy (AFM).