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.
The scientific and technological developments and their practical applications in all fields of life in general and in the education field in specific have led to the emergence of variables in the educational structure, teaching methods and in education in their modern form which is consistent in its entirety with the spirit of the age. We today live the age of knowledge increase full of wide ranging scientific and technological developments. Thus life demands human capabilities of a special kind able to develop and innovate. Here the increasing significance emerges for taking care of the human powers through educational systems much different from those current traditional systems. System
... Show More
A study was carried out to determine the concentrations of trace metals in vegetables and fruits, which are locally available in the markets of Baghdad-samples of fourteen varieties of vegetables and fruits, belonging to Beta vulgaris, Brassica rapa, Daucus carota, Allium cepa, Eurica sativa, Malva silvestris, Coriandrum Sativum, Trigonella Foenum craecum, Anethum graveolens, Barassica oleracea, Phaseolus vulgaris, citrus reticulata, Py rus malus, and Punica granatum. Analysis for Cd,Pb, Mn, Fe, Co, Ni, Cu and Zn were determined by flame atomic absorption sp ectrophotometry. The results indicated that the Malva silvestris recorded the highest concentrations of Cd and Mn while Allium cepa showed the highest concentrations of Pb and Cu. But E
... Show MoreABSTRACT
Threw this research to the following:
1 - Know the impact of strategy Puglia in the collection of the rules of the Arabic language
students at the Institute of preparation parameters .
2 - Know the impact of the retention strategy in Puglia collection rules Arabic language
students at the Institute of preparation parameters .
To verify the status Mmermaa Find researcher Elsafreeten following two hypotheses :
1 - There is no statistically significant difference between the average score for the collection
of the fourth grade students at the Institute for the preparation of material parameters who
were studying grammar strategy Puglia and average grades collectible fourth grade
students at the Institu
Abstract
The current study aims to identify the predictability of burnout in perceived self-competence among mothers of students with disabilities in the Sultanate of Oman. The study sample consists of (484) respondents who were mothers of students with disabilities. The researcher developed a burnout Scale which consists of (19) items and a perceived self-competence Scale which consists of (20) items. A correlation descriptive design was used. The results showed that the level of burnout was low (Mean= 2.30), while the level of burnout was high (Mean= 3.87). Regarding the correlation coefficient, the results showed that there was a significant negative correlation between burnout and perceived self-competence. A
... Show More
(18)
The present study include a new developed method of analysis for determination of drug Spironolaction (SP) in some Pharmaceuticals by Spectrofluorometric method. Spironolaction was determined under optimal experimental condition that follows :- The excitation spectrum was (l=351 nm), the emmetion spectrum was (l=518 nm), pH=1, the suitable temperature for reaction 60oC and the optimal time less than (3) minute. The analysis and rang statistical data was:-Linear dynamic rang (1-10) ?g.ml-1, the detection limit (D.L = 0.023 ?g.ml-1), Molar absorptivity (? = 29875 liter mole-1 cm-1), Relative standard deviation (%RSD = 0.78), (%Erel = 3.3) and recovery (Rec = 96.6) percentage. Determination of Spironolactone was accomplished by two methods
... Show More
The research of three-based financial indicators to create value for shareholders, have been identified research problem in a number of the questions revolved around the extent to which it can express its based performance metrics to create value for the essence and the reality of the surveyed enterprises performance, Can the departments surveyed companies to choose the scale or the most harmonizing index and an expression of the actual performance of the company, has the goal of research is to diagnose the strengths and weaknesses in the performance of the surveyed enterprises through the use of a number of based on the concept of creating economic value and the search for the most suitable indicator to the reality of the perfor
... Show More
(1)
The parametric programming considered as type of sensitivity analysis. In this research concerning to study the effect of the variations on linear programming model (objective function coefficients and right hand side) on the optimal solution. To determine the parameter (θ) value (-5≤ θ ≤5).Whereas the result، the objective function equal zero and the decision variables are non basic، when the parameter (θ = -5).The objective function value increases when the parameter (θ= 5) and the decision variables are basic، with the except of X24, X34.Whenever the parameter value increase, the objectiv
... Show More
A study on the impact of ascending levels of crude oil on the growth of transplanted seedlings ( March2005 ) of Olive (Olea europaea Linn) was carried out at the experimental area of Iraq Natural History Museum and Research centre / Baghdad University (Bab-Al-Madham –Baghdad) grown under field condition and continued till April 2008.The experiment was laid out in complete randomized design ( CRD ) with five levels of pollution (0.0 , 0.5 , 1.0 , 2.0 and 3.0 liter / seedling ) poured at the soil surface , each seedling represented one replicate and was replicated four times . Data collected from the experiment were visual symptoms , percents of seedlings death, plant height and total dry weight of harvested
... Show More