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.
Importance of the research:
The importance of any educational or scientific research through its intellectual arena of facts supply the individual and society, Supports Knowledge and Science Group, which raised will be locked in these topics in the future.
This research seeks to shed light on the image and the role of women and men in the books of the Arabic language in primary education (primary), To illustrate the negative effects of the phenomenon of sexism in textbooks, And its negative impact on emerging, And stay away as much as possible about the distinction between the sexes in the roles and qualities in textbooks traditional stereotypes and remove that put both sexes templates hinder the development of the individual and t
The research addresses the most important elements of the ancient Iraqi heritage represented by architecture and plastic arts being the direct means that preserved the heritage due to the ease of preserving them and the speed of circulating them and diversity of their topics. Through the features of these elements, the research problem has been defined in the form of questions including: what are the most important elements of the ancient Iraqi heritage? What are the plastic arts? What are the most important topics adopted? What is the concept of palm in the ancient Iraqi heritage? What is the evidence for that?
Has it been employed in the Iraqi contemporary art? What is the evidence for that? How to employ it in the arts and t
The simulation have been made for 3D flow structure and heat transfer with and without
longitudinal riblet upstream of leading edge vane endwall junction of first stage nozzle guide vane .The research explores concept of weakening the secondary flows and reducing their harmful effects.Numerical investigation involved examination of the secondary flows ,velocity and heat transfer rates by solving the governing equations (continuity, Navier -stokes and energy equations ) using the known package FLUENT version (12.1).The governing equations were solved for three dimentional, turbulent flowe, incompressible with an appropriate turbulent model (k-ω,SST) .The numerical solution was carried out for 25 mode
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The aim of this paper is to find out the effects of the strategy of productive thinking upon the student’s achievement for the subject of research methodology in the College of Islamic Sciences. Achieving this objective, the researchers set the null hypotheses: (1) No difference is noticed to be statistically significant at the level of significance (0.05) among the student’s mean scores in the experimental group who were taught by the strategy of productive thinking, and the student’s mean scores in the control group who studied by the traditional method in the achievement test. (2) At level of sig. (0.05), there is no statistically significant difference in the mean of scores of the pre-tests and post ones in the achievement test of
... Show MoreIs a high degree of economic freedom an important part in the development of the economies of developing countries in the last decade of the twentieth century and the beginning of the twentieth century and the atheist. This is because a test subject (deltoid analysis of the relationship between the degree of economic freedom and foreign trade of selected developing countries for the period
( 1990 -2005) to determine the degree of economic freedom in foreign trade promotion in Singapore and Turkey. The research recommends a number of recommendations, the most important is the responsibility of the Ministry of Planning in Iraq that is providing the necessary data for the Fraser Institute, the aim of increasing cooperation
The study consisted in the development and use of a practical method to detect and
monitor, analyze and produce maps of changes in land use and land cover in the district of
Mahmudiya in Baghdad during the period 1990-2007 using the applications of remote sensing
techniques and with the assisstant of geographic information systems (GIS),as a valuable
contribution to land degradation studies.
This study is based maiuly on the processing on two subsets of landsat5 TM images picked up
in August 1990 and 2007 respectively in order to facilitate comparision and were thengeometrically and radiometrcally calibrated ,to used for digital classification purposes using
maximum liklihoods classification or six spectral bands of
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The importance of the study stems from the fact that it deals with a very important subject, namely, the pivotal role played by E-banking in achieving the competitive advantage of the banking institutions operating in Algeria. By adopting the banking institution and adopting the elements of the electronic marketing mix and developing it as required by the environment The banking system of developments will inevitably be able to achieve excellence from its competitors as each of these elements have an important role in achieving competitive advantage, we relied in this study on studies and research that directly affect the problem of the study and we have put Estep In order to activate the contribution of e-banking in achieving competitiv
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The current research focuses on the extent to which the strategic orientation(entrepreneurial orientation, customer orientation, technology orientation, learning orientation, and investment orientation) affects the learning organization (building common vision, systemic thinking, personal dominance, mental models, team learning)The first hypothesis to test the connection relation between research variables and The second hypothesis was to test the relationship between these variables. In order to ascertain the validity of the hypotheses, the research was based on a questionnaire questionnaire prepared according to a number of In addition to building a fifth sub-variable for the strategic orientation (investment orientation) based
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In this work , an effective procedure of Box-Behnken based-ANN (Artificial Neural Network) and GA (Genetic Algorithm) has been utilized for finding the optimum conditions of wt.% of doping elements (Ce,Y, and Ge) doped-aluminizing-chromizing of Incoloy 800H . ANN and Box-Behnken design method have been implanted for minimizing hot corrosion rate kp (10-12g2.cm-4.s-1) in Incoloy 800H at 900oC . ANN was used for estimating the predicted values of hot corrosion rate kp (10-12g2.cm-4.s-1) . The optimal wt.% of doping elements combination to obtain minimum hot corrosion rate was calculated using genetic alg
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