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.
Abstract
Agricultural investment is one of the main requirements in most economies of the world for its importance in the development of the agricultural sector through the agricultural and technological infrastructure and agricultural research, as well as its impact on most economic, social and service activities, especially if managed and employed scientifically, which generates income and productive capacities and services and new commodities, Unemployed as agricultural investments in Iraq fell significantly after 2003 due to economic, political, social
Objective: To identify of the effect of the different concentrations of the special liquid (for mixing the investment, Gilvest)
and mixed with water/powder ratio on setting time of phosphate–bonded investment.
Method and materials: The present study is (60) specimens made from phosphate bonded investment divided into (4)
groups (control and experimental groups), (15) specimens for each group. The Gillmore needle device is used to setting
time of phosphate bonded investment mixed with different concentration of Gilvest and water.
Results: Showed that there is a high significant difference (P<0.01) between each groups in the ANOVA test and a
significant difference (P<0.05) between the group (A) and control group i
The aim of this research is to identify how to employ the social imagination and its representations in the paintings of the students of the Department of Art Education. Students of the Department of Art Education in the light of this tool, and the researcher reached a number of results, the most important of which are:
1. The indicator of the social imagination in the excitement of the artist and the recipient, because the representations are embodied in forms within the painting and close to reality.
2. An artistic sample of the representational imagination and the creative imagination was found to be more than the imaginary imagination.
3. Individual symptoms related to the term.
4. The representations of the socia
This study reports the fabrication of tin oxide (SnO2) thin films using pulsed laser deposition (PLD). The effect of 60Co (300, 900, and 1200 Gy) gamma radiation on the structural, morphological, and optical features is systematically demonstrated using X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), atomic force microscopy (AFM), and ultraviolet-visible light analysis (UV-Vis), respectively In XRD tests, the size of the crystallites decreased from 45.5 to 40.8 nm for the control samples and from 1200 Gy to 60Co for the irradiated samples. Using FESEM analysis, the particle diameter revealed a similar trend to that attained using XRD; in particular, the average diameters were 93.8 and
... Show MoreThe study aimed to exposure young university students and students talk programs offered by satellite TV exposure, as it represents these programs great importance Information Public Knowledge in general And the youth in private Including Posed From Opinions And ideas About Different Issues Raised Which Charges Opinion, And that Through Application Study Survey To Sample From Students of Diyala University, the Researcher display Public Accrediting Theory To Information Which Provided Means Media To achieve Objectives And satisfy Needs And hypotheses . The Problem Search was Determined Through Study of students of Diyala University exposure Programs Talk And measured&
... Show MoreBackground: Dental casts come into direct contact with impression materials and other items that are contaminated by saliva and blood from a patient's mouth, leaving the casts susceptible to cross-contamination. The disinfectant solutions of the impression materials cause various adverse reactions. Therefore, disinfection of dental casts may be effective in preventing cross infection. This study was carried out to evaluate the surface hardness, dimensional accuracy, reproduction of details and surface porosity of type III, type IV and type IV extra hard dental stone after immersion in and spray by using SOLO and Sodium hypochlorite disinfectant solutions. Materials and methods: 240 Stone samples were prepared in rubber rings, A total of 60
... Show MoreThe aim of the current research to determine the extent of logical intelligence in the book of chemistry for the fifth grade of science and to achieve the goal the researcher has prepared a special criterion in the areas of logical intelligence main and sub-to be included in the book after reviewing the previous literature and studies in this regard may be the final form after presentation to experts and arbitrators in the field of Educational and psychological sciences, curricula and teaching methods from (3) main areas and (21) sub-fields, then the researcher analyzed the book Bibih and applied branches and adopted the idea of both explicit and implicit as a unit of registration and repet
... Show MoreCollapsing building structures during recent earthquakes, especially in Northern and Eastern Kurdistan, including the 2003 earthquake in Cewlig; the 2011 earthquake in Van; and the 2017 earthquake near Halabja province, has raised several concerns about the safety of pre-seismic code buildings and emergency facilities in Erbil city. The seismic vulnerability assessment of the hospital buildings as emergency facilities is one of the necessities which have a critical role in the recovery period following earthquakes. This research aims to study in detail and to extend the present knowledge about the seismic vulnerability of the Rizgary public hospital building in Erbil city, which was constructed before releasing the seism
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