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
Mitoxantrone is an antitumor agent used in the treatment of breast and prostate cancer, acute leukemia, lymphoma, and also in the treatment of multiple sclerosis due to its immunosuppressive properties. The mitoxantrone's cardiotoxicity is irreversible, dose-dependent, and it may occur years after treatment. Zinc is considered as an essential mineral for cell division and the synthesis of DNA and protein; furthermore, such mineral has an important role in states of cardiovascular diseases; and may have protective effects in coronary artery disease and cardiomyopathy.
Objective: The current study is designed to investigate effects of two different doses of zinc sulfat
... Show MoreIn this paper, a comparison of production and domestic consumption of Iraq's food industries within economic environment of a sample of countries is presented. Tracked by a number of variables, To extrapolate the reality of this industry in terms of its importance to individual consumption and importance on national economy, then, to find size and type of obstacles facing the industry in Iraq. Relationship was measured through use of quantitative methods and digital data in the comparison process. Results showed that the large growth in the size of the population in Iraq is not the first multiplier in the high consumption of processed food, but the increase in the per-capita income. The treatment takes several aspects related to the gene
... Show MoreExperience the Islamic financial industry faces many challenges, most notably the lack of proper risk management tools that meet the requirements of legality and economic efficiency advantage from another side, so it requires the search for innovative ways to manage the risk of Islamic banking, Islamic finance industry is manufacture up-to-date, if compared with the financial industry (traditional), which increases the problematic of risk management in the Islamic financial industry nature of treatment which should be compatible with Islamic law, as well as economic efficiency, thereby Progress came the importance of research to highlight the entrance to Islamic financial engineering and the goals sought to be achieved through the use of
... Show MoreThe study aims to measure the level of academic stress in the e-learning environment in three areas, students and their dealing with classmates, dealing with the professor and technical skills, and the nature and content of the curriculum among graduate students in the College of Education at King Khalid University during COVID-19 pandemic. This study was descriptive in nature (survey, comparative). The sample consisted of (512) male and female graduate students in the master's and doctoral programs. The Academic Stress Scale in the E-learning Environment designed by Amer (2021) was used. The results indicated a high level of academic stress among graduate students in the e-learning environment. The study also found that there were stati
... Show MoreAbstract This study aims to compare British war poetry of the First World War with Iraqi poetry from the mid-20th century with special reference to Iraqi war poetry of the 1980’s Iraq-Iran War and the period that followed it. It will also investigate the influence of the designated British war poetry on the chosen body of Iraqi poetry. Through the comparison of sample poems the study presents, firstly, the direct influence of the British poetry of the Great War and its translation which formed the seeds of a more radical movement in Iraqi poetry during the 1980’s Iran/Iraq War and the period that followed it. The study also presents a comparison of the works of British and Iraqi civilian poets during and after the war time and their con
... Show MoreThe current study aims to show the importance of plant products as mosquitocides against Culex quinquefasciatus. Castor oil Nanoemulsions were subedit in various ratios including castor oil, ethanol, tween 80, and deionized water by using ultrasonication. Thermodynamic, centrifugation, PH, assay which improved that the formula of 10 ml of castor oil, ethanol 5ml, tween 80 (14 ml) and deionized water 71ml was more stable than other formulas. The stable formula of castor oil nanoemulsion was characterized by transmission electron microscopy (TEM) and dynamic light scattering (DLS). Nanoemulsion droplets were spherical in shape and were found to have a Z-average diameter of 87.4nm. A concentration of ca
... Show MoreABSRTACT Background: Soft liner material is become important in dental prosthetic treatment. They are applied to the surface of the dentures to achieve more equal force distribution , reduce localized pressure and improve denture retention by engaging undercut . So the aim of the study is to evaluate the effect of different surface treatment by air-abrasion AL2O3 and laser treatment with CO2 laser on improving the shear bond strength of the denture liner to acrylic denture base material . Materials and methods: the 30 specimens of heat cured acrylic denture base material (high Impact acrylic )and heat cured soft liner (Vertex ,Nether Lands )were prepared for this study .They were designed and divided according to type of the s
... Show MoreThis study examines the analysis of the contents of the international public relations campaign in confronting the Covid-19 virus, which was taken from the (Your Health is a Trust) campaign for the World Health Organization, Iraq office.The research problem revolves around a main question that is, what are the axes of the campaign (Your Health is a Trust) established by the World Health Organization (Iraq office) in the prevention of Covid 19 virus?From this main question, several sub-questions emerged that this study answered on their Facebook page, and the communication activities of the Covid-19 awareness campaign. In the content analysis form, as this form included a number of main themes and main categoriesthat were adopted in analyzin
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