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.
Bimetallic Au –Pt catalysts supporting TiO2 were synthesised using two methods; sol immobilization and impregnation methods. The prepared catalyst underwent a thermal treatment process at 400◦ C, while the reduction reaction under the same condition was done and the obtained catalysts were identified with transmission electron microscopy (TEM) and energy-dispersive spectroscopy (EDS). It has been found that the prepared catalysts have a dimension around 2.5 nm and the particles have uniform orders leading to high dispersion of platinum molecules .The prepared catalysts have been examined as efficient photocatalysts to degrade the Crystal violet dye under UV-light. The optimum values of Bimetallic Au –
... Show MoreSAPO-11 is synthesized from silicoaluminophosphate in the presence of di-n-propylamine as a template. The results show that the sample obtained has good crystallinity, 396m2/g BET surface area, and 0.35 cm3/g pore volume. The hydroisomerization activity of (0.25)Pt (1)Zr (0.5)W/SAPO-11 catalyst was determined using n-decane and base oil. All hydroisomerization experiments of n-decane were achieved at a fixed bed plug flow reactor at a temperature range of 200-275°C and LHSV 0.5-2h-1. The results show that the n-decane conversion increases with increasing temperature and decreasing LHSV, the maximum conversion of 66.7 % was achieved at temperature 275°C and LHSV of 0.5 h-1
... Show MoreSAPO-11 is synthesized from silicoaluminophosphate in the presence of di-n-propylamine as a template. The results show that the sample obtained has good crystallinity, 396m2/g BET surface area, and 0.35 cm3/g pore volume. The hydroisomerization activity of (0.25)Pt (1)Zr (0.5)W/SAPO-11 catalyst was determined using n-decane and base oil. All hydroisomerization experiments of n-decane were achieved at a fixed bed plug flow reactor at a temperature range of 200-275°C and LHSV 0.5-2h-1. The results show that the n-decane conversion increases with increasing temperature and decreasing LHSV, the maximum conversion of 66.7 % was achieved at temperature 275°C and LHSV of 0.5 h-1. Meanwhile, the same catalyst was used to improve base oil spec
... Show MoreThe oxidative degradation of Orange G dye by nanosized CeO2 catalyst has been performed in this study. The catalyst was prepared by precipitation method. Various characterization techniques were carried out to study the physical and chemical properties of the synthesized catalyst. The XRD result confirms well the formation of CeO2 cubic phase. The FTIR result showed the effect of calcination temperature for CeO2 was clearly observed due to reduction in band intensity compared to uncalcined Ce nitrate sample. Meanwhile, the diffused reflection spectra recorded reflection spectra at 414 nm with an energy gap of 3.2 ev. The decolorization of Orange G dye by oxidation process were carried out unde
... Show Moreتم في هذا البحث استخدام المحفز الجديد المصنع من تحميل دقائق البلاتين النانوية على سطح الصفائح النانوية للكرافين كمحفز ضوئي واختباره لدراسة التجزئة الضوئية لملوثات المياه وازالتها بشكل نهائي من مصادر المياه لما لها من تأثير سلبي على البيئة. حيث تم استخدام صبغة البروموفينول الأزرق كمثال على أحد الملوثات. في البدء تم التأكد من تحضير المحفز بالطريقة المستخدمة في طريقة العمل من خلال تشخيصه باستخدام عدد من ا
... Show MoreAn investigation was conducted for the determination of the effects of the forming conditions in the production of Gamma Alumina catalyst support on the crushing strength property. Eight variables were studied , they are ;binder content which is the sodium silicate , Solvent content which is the water, speed of mixing , time of mixing, drying temperature , drying time , calcinations temperature and the calcinations time
Design of the experiments was made by using the response Surface method in Minitab 15 software which supply us 90 experiments .
The results of this investigation show that the crushing strength for the dried Gamma alumina extrudate was affected by the drying temperature and the drying time only and there is no inter
This work deals with the production of light fuel cuts of (gasoline, kerosene and gas oil) by catalytic cracking treatment of secondary product mater (heavy vacuum gas oil) which was produced from the vacuum distillation unit in any petroleum refinery. The objective of this research was to study the effect of the catalyst -to- oil ratio parameter on catalytic cracking process of heavy vacuum gas oil feed at constant temperature (450 °C). The first step of this treatment was, catalytic cracking of this material by constructed batch reactor occupied with auxiliary control devices, at selective range of the catalyst –to- oil ratio parameter ( 2, 2.5, 3 and 3.5) respectively. The conversion of heavy vacuum gas
... Show More
The stories of children in Iraq during the past two decades have received a number of important scientific studies. Despite tyranny of the historical study method on most of these studies, they have been and still are very important, because they have established a chronicle of this literary style that has been neglected and based not only on the academic level and serious in-depth university studies but also on the enclosed sight that doesn’t consider studied art as an innovation with its specificity and its typical technical components. While many of the public impressions and self-reflections contributed to the dominance of some of the provisions and concepts that were circulated as critical remarks and adopted by som
... Show MoreClassification of imbalanced data is an important issue. Many algorithms have been developed for classification, such as Back Propagation (BP) neural networks, decision tree, Bayesian networks etc., and have been used repeatedly in many fields. These algorithms speak of the problem of imbalanced data, where there are situations that belong to more classes than others. Imbalanced data result in poor performance and bias to a class without other classes. In this paper, we proposed three techniques based on the Over-Sampling (O.S.) technique for processing imbalanced dataset and redistributing it and converting it into balanced dataset. These techniques are (Improved Synthetic Minority Over-Sampling Technique (Improved SMOTE), Border
... Show MoreThis research aims to suggest formulas to estimate carry-over effects with two-period change-over design, and then, all other effects in the analysis of variance of this design, and find the efficiency of the two-period change-over design relative to another design (say, completely randomized design).