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 the context of normed space, Banach's fixed point theorem for mapping is studied in this paper. This idea is generalized in Banach's classical fixed-point theory. Fixed point theory explains many situations where maps provide great answers through an amazing combination of mathematical analysis. Picard- Lendell's theorem, Picard's theorem, implicit function theorem, and other results are created by other mathematicians later using this fixed-point theorem. We have come up with ideas that Banach's theorem can be used to easily deduce many well-known fixed-point theorems. Extending the Banach contraction principle to include metric space with modular spaces has been included in some recent research, the aim of study proves some pro
... Show MoreBiological Activity of Complexes of Some Amino Acid
That the possibility of imposing a tax on electronic commerce is increasing interest in it by governments in developed and developing countries alike, and there is interest in a logical by governments and bodies of taxation, in particular in developing countries erosion potential tax in the tax base resulting from the adoption of e-commerce if not mutation rules and tax legislation, local and international to take into account this important economic developments and how to keep up, said the combination of the taxation system is the only way to increase revenue needed to finance government spending on goods and services needed by society.
The most important conclusions reached by the rese
... Show MoreThermal pyrolysis kinetics of virgin high-density polyethylene (HDPE) was investigated. Thermal pyrolysis of HDPE was performed using a thermogravimetric analyzer in nitrogen atmosphere under non-isothermal conditions at different heating rates 4, 7, 10 °C/min. First-order decomposition reaction was assumed, and for the kinetic analysis Kissinger-Akahira-Sunose(KAS), Flynn-Wall-Ozawa(FWO) and Coats and Redfern(CR) method were used. The obtained values of average activation energy by the KAS and FWO methods were equal to137.43 and 141.52 kJ/mol respectively, these values were considered in good agreement, where the average activation energy value obtained by CR equation methods was slightly different which equal to 153.16 kJ/
... Show MoreGypseous soil is a collapsible soil, which causes large deformations in buildings that are constructed on it. Various methods have been used to minimise this effect, such as replacing the gypseous soil or using soil stabilisation (grouting or soil improvement). This study was carried out on four types of gypseous soils that have different properties and various gypsum contents. The testing was carried out on remoulded samples to evaluate the compressibility of gypseous soil under different conditions. The samples were grouted with acrylate liquid. The relationships between the injection pressure and the radius of flow, between time of injection and radius of flow, and between time and quantity of acrylate liquid are investigated on
... Show MoreStandards of audit have been defined issued them by professional organizations the audit risk is: Failure of the auditor inadvertently to amend his opinion on the financial statements in suitable method, although these statements are Interpolated Essentially. As result the deep impacts caused by electronic operating systems in the accounting data in the audit process which audit risk has gained attention of many professional sides, especially the audit process and quality is relating with level of discovery the auditor for the mistakes of origin (misrepresentations) all their types and give the necessary confidence for the auditor to express his technical opinion in fidelity and certified financial statements which prepared electronicall
... Show MoreAbstract The study aimed at reviewing translation theories proposed to address problems in translation studies. To the end, translation theories and their applications were reviewed in different studies with a focus on issues such as critical discourse analysis, cultural specific items and collocation translation.
Let be a non-trivial simple graph. A dominating set in a graph is a set of vertices such that every vertex not in the set is adjacent to at least one vertex in the set. A subset is a minimum neighborhood dominating set if is a dominating set and if for every holds. The minimum cardinality of the minimum neighborhood dominating set of a graph is called as minimum neighborhood dominating number and it is denoted by . A minimum neighborhood dominating set is a dominating set where the intersection of the neighborhoods of all vertices in the set is as small as possible, (i.e., ). The minimum neighborhood dominating number, denoted by , is the minimum cardinality of a minimum neighborhood dominating set. In other words, it is the
... Show MoreThe discussion in this paper gives several theorems and lemmas on the Sums of Squares of consecutive Carol Numbers. These theorems are proved by using the definition of carol numbers and mathematical induction method. Here the matrix form and the recursive form of sum of squares of consecutive Carol numbers is also given. The properties of the Carol numbers are also derived.
The aim of this work is the synthesis of new derivatives of barbiturate of D-erythroascorbic acid. To obtain these derivatives, the 5,6-O-isopropylidene-L-ascorbic acid (4) was chosen, which was prepared from the reaction of L-ascorbic acid (3) as a starting material with dry acetone in the presence of hydrogen chloride. The esterification of hydroxyl groups at C-2 and C-3 positions with excess of benzoyl chloride in dry pyridine was obtained compound (5). Hydrolysis for compound (5) in acetic acid (65%) gave the compound (6). Oxidation of the product (6) with sodium periodate results an Al
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