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
Purpose: The research attempts to Stand on the reality of the effective application of of strategic information systems in telecommunications companies in the Kurdistan Region, and what is the amount of the impact of such systems on promoting of Strategic Intelligence.
Design/Methodology/Approach: The Applied method has been used, In order to achieve the objectives of the research has been the development of a questionnaire prepared for this purpose and then distributed to (11) Company of Iraqi communications operating in Kurdistan Region companies, it has been used questionnaire to collect data in order to develop
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Abstract:
The research aims to achieve the basis of tax justice by making a comparison between the tax accounting process according to the application of the International Financial Reporting Standard IFRS15 and the tax accounting procedures currently used in the General Authority for Taxes to determine the annual and total tax differences, to give credibility and enhance transparency in the reports and financial statements of companies Long-term contracts when prepared in accordance with the requirements of applying the international standard IFRS15 “Revenue from Contracts with Customers”, which increases the possibility of relying on them when calculating taxes. Thus, the resea
... Show MoreCost is the essence of any production process for it is one of the requirements for the continuity of activities so as to increase the profitability of the economic unit and to support the competitive situation in the market. Therefore, there should be an overall control to reduce the cost without compromising the product quality; to achieve this, the management should have detailed credible and reliable information about the cost to be measured, collected, understood and to analyze the causes for the spread of deviations and obstacles the management faces, and to search for the factors that trigger the emergence of these deviations and obstacles
The body has the ability to effect the audience in the the theatrical show , since he or she is transmitter , sender , seen and viewer of the humanitarian discourse as well the the images and connotations of the theatrical show, it is a tool of communication that substitutes for millions of spoken words, the modern schools of direction focused on the body language of the actor and gave it prominence in depicting facts by different connotations. The researcher studies the physical performance of the actor throughout focusing on the connotational dimensions of the body within the theatrical show , as well as the positioning of performative body within the modern schools of direction depending on the theatrical show (Rebuke ) of the Iraqi d
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Foreign body embolization is a rare but serious iatrogenic complication that might necessitate transcatheter or even surgical retrieval. A broken double-lumen catheter was snared using a goose neck snare kit. The procedure was successful, and the patient experienced no further complications.
Glycyrrhiza glabra is a herbal plant used for treatment of many infertility diseases. Its roots, a common herbal source, are described to soothe fetuses in pregnant mice, but there isn't enough research to know if it's safe to take during pregnancy and its effects on implantation factors. This study examines the impact of the growth factors betacellulin (BTC), heparin-binding epidermal growth factor, and activin A hormone on embryonic development after oral administration of Glycyrrhiza glabra aqueous extract to mice. In line with clinical use, an aqueous extract of Glycyrrhiza glabra roots was prepared. Pregnant mice were randomly assigned to one of four groups: Two mice groups 8 and 28 weeks old treated with water as a negative co
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SMNs like Facebook, YouTube, Twitter, WhatsApp,..etc. are among the most popular sites on the Internet. These sites can provide a powerful means of sharing, organizing, finding information and knowledge. The popularity of these sites provides an opportunity to measure the use them in knowledge sharing, which needs a special scale, but unfortunately, there is no special scale for that. Thus, this study supposes to use SCT as a scale to measure the use of SMNs in electronic knowledge sharing due to it has been used to measure knowledge sharing with its traditional form. This study can help the decision-makers to use these SMNs to share the academics’ knowledge in educational institutes to the communi
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The UN organization is considered one of the most important organizations at the international level. It has accomplished multiple tasks and roles of many different issues and events that hit the developing and advanced world countries. It has performed a series of procedures and laws that have had an impact on ending the wars and conflicts that plagued some countries and continued for a period of time in the past. Moreover, it has improved the level of the international relations between a number of countries due to the problems and incidents took place between them. It has relied on finding solutions and treatments for humanitarian problems such as the preservation of the environment, preventing the spread of epidemics and diseases Thi
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This research deals with increasing the hardening and insulating the petroleum pipes against the conditions and erosion of different environments. So, basic material of epoxy has been mixed with Ceramic Nano Zirconia reinforcement material 35 nm with the percentages (0,1,2,3,4,5) %, whereas the paint basis of broken petroleum pipes was used to paint on it, then it was cut into dimensions (2 cm. × 2 cm.) and 0.3cm high. After the paint and percentages are completed, the samples were immersed into the paint. Then, the micro-hardness was checked according to Vickers method and thermal inspection of paint, which contained (Thermal conduction, thermal flux and Thermal diffusivity), the density of the painted samples was calculate
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The research aims to show the relationship between artificial intelligence in accounting education and its role in achieving sustainable development goals in the Kingdom of Bahrain. The research dealt with the role of artificial intelligence applications in accounting education at the University of Applied Sciences as a model for Bahraini universities to achieve sustainable development goals. The application of artificial intelligence in accounting education achieves seven of the seventeen sustainable development goals. It also concludes that there is an artificial intelligence infrastructure in the Kingdom of Bahrain, as it occupies a leading regional position in digital transformation, as Bahrain ranks first in the Arab world i
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