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.
BixSb2-xTe3 alloys with different ratios of Bi (x=0, 0.1, 0.3, 0.5, and 2) have been prepared, Thin films of these alloys were prepared using thermal evaporation method under vacuum of 10-5 Torr on glass substrates at room temperature with different deposition rate (0.16, 0.5, 0.83) nm/sec for thickness (100, 300, 500) respectively. The X–ray diffraction measurements for BixSb2-xTe3 bulk and thin films indicate the polycrystalline structure with a strong intensity of peak of plane (015) preferred orientation with additional peaks, (0015) and (1010 ) reflections planes, which is meaning that all films present a very good texture along the (015) plane axis at different intensities for each thin film for different thickness. AFM measureme
... Show MoreThe history of the impact of nuclear radiation on the environment, as illustrated by the Hiroshima bombing, reveals a multifaceted interplay of scientific, ecological, and ethical dimensions. From the historical context and immediate environmental consequences to long-term ecological effects and human health implications, the effects of nuclear radiation are pervasive. Comparatively analyzed with other nuclear incidents, case studies of affected ecosystems, and through education, ongoing challenges and opportunities toward nuclear technology are revealed. Moreover, it is through the echoes of past nuclear events that lessons were learned which until today guide current efforts on striking a balance between technological advancement
... Show MoreThe recent development in statistics has made statistical distributions the focus of researchers in the process of compensating for some distribution parameters with fixed values and obtaining a new distribution, in this study, the distribution of Kumaraswamy was studied from the constant distributions of the two parameters. The characteristics of the distribution were discussed through the presentation of the probability density function (p.d.f), the cumulative distribution function (c.d.f.), the ratio of r, the reliability function and the hazard function. The parameters of the Kumaraswamy distribution were estimated using MLE, ME, LSEE by using the simulation method for different sampling sizes and using preli
... Show MoreBackground: Methotrexate (MTX) was one of the first drugs synthesized for a specific chemotherapeutic purpose used to inhibit folic acid (FA) for the treatment of acute lymphoblastic leukemia in children. Its history is closely related to the discovery and characterization of folic acid. It is used clinically in medicine to treat a range of cancerous and noncancerous conditions. MTX is currently used in gynecology to treat disorders arising from trophoblastic tissue, namely, ectopic pregnancy. MTX, the most frequently used diseasemodifying anti-rheumatic drug (DMARD), suppresses disease activity and reduces joint damage. The aim of study: It is designed to demonstrate the effect of MTX (7.5 mg/wk.) on the histogenesis of gonad (testis) of n
... Show MoreThis paper attempted to study the effect of cutting parameters (spindle speed and feed rate) on delamination phenomena during the drilling glass-polyester composites. Drilling process was done by CNC machine with 10 mm diameter of high-speed steel (HSS) drill bit. Taguchi technique with L16 orthogonal layout was used to analyze the effective parameters on delamination factor. The optimal experiment was no. 13 with spindle speed 1273 rpm and feed 0.05 mm/rev with minimum delamination factor 1.28. &
... Show MoreFifty one patients with serologically confirmed brucellosis and 70 healthy controls were phenotyped for HLA-A, -B, -DR and -DQ antigens by using standard microlympho-cytotoxicity method, and lymphocytes defined by their CD markers (CD3, CD4, CD8 and CD19). The results revealed a significant (Pc = 0.001) increased frequency of HLA-DR8 (41.18 vs. 10.0%) in the patients . A significant increased percentage of CD8+ lymphocytes was also increased in the patients (25.15 vs. 22.0%; P = 0.006), while CD3+ lymphocytes were significantly decreased (75.1 vs. 79.4%; P = 0.02).
Moisture damage is a primary mode of distress occurring in hot mix asphalt (HMA) pavements in Iraq. Because of the loss of bond, or stripping, caused by the presence of moisture between the asphalt and aggregate, which is a problem in some areas and can be severe in some cases, it is requires to evaluate the design asphalt mixture to moisture susceptibility. Many factors such as aggregate characteristics, asphalt characteristics, environment, traffic, construction practices and drainage can contribute to stripping. Asphalt concrete mixes were prepared at their optimum asphalt content by superpave system and then tested to evaluate their engineering properties, which include tensile strength, resilient modulus, and perman
... Show MoreThe ceramic work of the business that was stationed with the history of its evolution of man on earth, and this gives him a linking formula and the reality of life, including asking as inherited civilized . Operation creativity over several stages and developments have helped in the formation of human hands, including a reflection on productions are large and diverse.
To search for new horizons in ceramic art began to form new technologies outside the traditional frameworks ,devoted technical and scientific expertise and access to an advanced stage in porcelain from technical and aesthetic point of view the field, shall be deemed to contemporary ceramic civilized idea of Modernism from the ceramic work can in no way b
... Show MoreA set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy
... Show MoreThis study is conducted in order to, investigate the trophic state of Duhok Lake Dam located within Duhok city, Iraq. Water samples are collected seasonally from three monitored sites during 2011. The parameters used for assessing water quality and trophic status level include: water temperature, pH, EC, TDS, DO, BOD5, nutrients, Secchi disk transparency, and chlorophyll a. The results reveal that DO is above 5 mg.l-1 in all sites, BOD5 value is within permissible level for domestic uses. Water quality considered as a hard type. High sulfate concentration is recorded during the study period. Trophic state shows that water type is classified as mesotrophic during autumn season, while it is regarded as eutrophic in other seasons. TDN/TDP rati
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