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.
Architecture forms theoretical summaries and multi systems that have the essence of change, and that what distinguishes Architecture from other sciences and their systems. Architecture means way of life via its expressional products and that appears through its systems. These systems are based on formative and technological properties in form, structure, services and materials as well as
their moral forms. All these are associated with techniques and facilities in order to establish integrated system.
Architectural creation does not come from void but it depends on a conception base to create a new condition for creative architectural product. The general problem of the research concentrated on limited theoretical and practica
The present work is devoted to investigate the performance of a homemade Y-shape catalytic microreactor for degradation of dibenzothiophene (DBT), as a model of sulphur compounds including in gas oil, utilizing solar incident energy. The microchannel was coated with TiO2 nanoparticles which were used as a photocatalyst. Performance of the microreactor was investigated using different conditions (e.g., DBT concentration, LHSV, operating temperature, and (H2O2/DBT) ratio). Our experiments show that, in the absence of UV light, no reaction takes place. The results revealed that outlet concentration of DBT decreases as the mean residence time in the microreactor increases. Also, it was noted that operating temperature s
... Show MoreA computerized investigation has been carried out to design an immersion lens
with low aberration operating under zero magnification condition using inverse problem.
The aberration is highly dependent on the shape of electrodes, for a preassigned electron
beam trajectory the paraxial-ray-equation is solved to determine the electrostatic potential
and field distribution.
From the knowledge of the potential and its first and second derivative the
electron optical properties were computed, the electrode geometry was determined from
the solution of Laplace equation.
Abstract
This study aims to identify the empathy of University Students, as well as the significant differences in sympathy in terms of gender and specialization. To achieve the aims of the study, a scale of empathy was administered to a sample of (450) students collected randomly from Baghdad university. The results showed that the study sample has a level of empathy. There is a significant difference between males and females in empathy, in favor of the female students. There is no significant difference in empathy in terms of specialization (scientific, humanities), and the interaction between males and females. The study came out with a number of recommendations and suggestions.
All over the world and in different societies and cultures , people are always looking for different ways of favourable , gentle smooth and soft communication .The 'powerful linguistic devices ' that are embedded in the daily English language is called "euphemism". It plays an important and vital role in daily communication. It represents a significant part of English . It is used to express any aspect of everyday realities such as the business world , mass media , etc. The comprehension of such realities can not be verified unless a reasonable command of euphemism is achieved.
Euphemism is defined according to various perspectives and views. It is " that figure of speech which consists in the substitution of a word or expression of c
Administrative leaders conserned to understand the challenges which are faced their organizations and try to assimilate and adapt with the extent that achieves to it efficiency and effective- ess, and standing face to face to faceing any challenge.that threaten it’s existence thro- ugh using modern inputs reached to that level of these challenges and applied the study on a sample deliberate random from teaching hospitals of the Directorate General for Health Baghdad Karkh, and the Directorate General for Health Baghdad Rusafa and the City of Medicine , The importance of t
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In this paper, a shallow foundation (strip footing), 1 m in width is assumed to be constructed on fully saturated and partially saturated Iraqi soils, and analyzed by finite element method. A procedure is proposed to define the H – modulus function from the soil water characteristic curve which is measured by the filter paper method. Fitting methods are applied through the program (SoilVision). Then, the soil water characteristic curve is converted to relation correlating the void ratio and matric suction. The slope of the latter relation can be used to define the H – modulus function. The finite element programs SIGMA/W and SEEP/W are then used in the analysis. Eight nodded isoparametric quadrilateral elements are used for modeling
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Fractional Er: YAG laser resurfacing is increasingly used for treating rhytides and photo aged skin because of its favorable benefit‐risk ratio. The multi-stacking and variable pulse width technology opened a wide horizon of rejuvenation treatments using this type of laser. To evaluate the efficacy and safety of the use of fractional 2940 nm Er: YAG laser in facial skin rejuvenation. Twelve female patients with mean age 48.3 years and multiple degrees of aging signs and solar skin damages, were treated with 2 sessions, one month apart by fractional Er: YAG laser. Each session consisted of 2 steps, the first step employed the use of the multi stack ablative fractional mode and the fractional long pulsed non-ablative mode settings were u
... Show MoreAfter the political change in Iraq in 2003, Iraq witnessed a stage of social and political development and the strengthening of the legal foundations of the state system, by the approval of the permanent Iraqi constitution of 2005, and stipulating the quota system.
Iraqi women participated in the parliamentary elections from 2005 until 2021, and despite the participation of Iraqi women in all elections, there are challenges that women in Iraq face that prevent their political participation in general and participation in parliament in particular. There are factors behind this, including those related to Iraqi women themselves, including those concerning the political institution and factors related to the nature of society, and it
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