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.
Background: Chief complaint of patients attending dental clinic represents the first step towards treatment plan. However, most of patients are not aware but the extent and severity of periodontal disease, which could be also, misdiagnose by the dentist. Aim of the study: To investigate whether reported chief complaint(s) are consistent with oral hygiene status Materials and methods: Records of 1102 patients, attending periodontics clinics in the college of dentistry/ university of Baghdad, were used to determine ten most commonly reported chief complaints. Sample of patients was further subdivided according to gender and age. In addition, plaque and gingival index were recorded to determine oral hygiene status. Results: Patients mostly
... Show MoreThe current research aims to identify the effectiveness of a computerized program in developing mathematical skills among the first cycle students in basic education schools in the Sultanate of Oman. The two researchers used the quasi-experimental approach on an intentional sample consisting of (40) male and female students at Al Kawakeb School for Basic Education (1-4). Two of the basic fourth-grade classes and then randomly distributing them into two groups, one is experimental (20) male and female students who followed the computerized interactive program, and the other is (20) male and female students followed the traditional way. On the other hand, its reliability has reached (0.81), and the results of the research have concluded th
... Show MoreThe study aims to examine the estimation of a sample of Palestinian University students in Gaza governorate to the contribution of teaching human sciences in their political education. It further aims to reveal whether there are statistically significant differences at a significance level (α≤ 0.05) between the averages of the sample. Such differences might be attributed to the following variables: sex, residential area, specialization. To achieve this, the researcher used the descriptive approach by applying a tool of (50) items on (618) randomly chosen male and female students from the largest Palestinian universities in the governorates of Gaza. Results have shown that: the overall degree of estimation to the contribution of teachi
... Show MoreThis study aims to identify the role of forensic accounting in resolving banking disputes in the Iraqi environment, and to achieve this goal, the fiel
d survey method was used, as it is the most appropriate for studying the phenomenon in question and achieving its objectives. A sample of (50) male and female employees was selected, distributed among five banks listed on the Iraq Stock Exchange in the Baghdad governorate. The questionnaire tool prepared for this purpose was applied to them, which consisted of two main axes. The first axis included paragraphs of questions related to the importance of forensic accounting. The second axis relates to disputes At the end of the research, we reached a set of conclusions, the most import
... Show MoreIn this study, the Halder-Wagner method was used for an analysisX-ray lines of Tio2 nanoparticles. Where the software was used to calculate the FWHM and integral breath (β) to calculate the area under the curve for each of the lines of diffraction. After that, the general equation of the halder- Wagner method is applied to calculate the volume (D), strain (ε), stress (σ), and energy per unit(u). Volume (β). Where the value of the crystal volume was equal to (0.16149870 nm) and the strain was equal to (1.044126), stress (181.678 N / m2), and energy per unit volume (94.8474 J m-3).The results obtained from these methods were then compared with those obtained from each of the new paradigm of the HalderWagner method, the Shearer developm
... Show MoreManagement Representations Letter plays a significant role as an evidence to get conclusions the Auditor is looking for. These conclusions could show the professional opinion of auditor over the fairness and integrity of financial statements for many issues and numbers that management claims, Hereby, the research aims at highlighting the importance of Management Representations Letter and the way of using as an evidence with expressing its meaning and means of application in addition to identify the Responsibility of Auditor on that Letter, This research discusses also the effect of Management Representations Letter on the credibility of financial statement and enhancing the credibility of the submitted reports, From other side, in the t
... Show MoreObjectives: The study aimed to clarify the role of Al-Sayyid Al-Ajall and his family in the service of the Mongol Empire. They worked to develop its administrative and military institutions, benefiting from their extensive experience in administration, politics, economics, and urban affairs. Due to their capabilities, they received the patronage of Genghis Khan and subsequent generations, earning the confidence of the ruling Mongol authority. As a result, they were granted significant powers within the state. Methods: The study relied on the analytical method to analyze historical texts, compare them with others, and discuss them accurately. Results: The study yielded several results, including the minister's keen interes
... Show MoreA field experiment was carried out in Horticulture Department / Collage of Agricultur e/University of Baghdad to study influence of adding ascorbic acid(asa) and bread yeast extract in snap bean cv.primel under irrigation with saline water using sodium chloride salt (NaCl) during spr ing season of 2016 .A factorial experiment using Randomized Complete Block Design( RCBD) with three replications wereconducted . The first factor includes three treatments of salinity which were tap water ( S0), 4ds.m-1(S1) and 8ds.m-1 (S2) . The second factor includes three treatments which were control treatment without any adding (C) ,ascorbic acid 0.3g.l-1( A ) and yeast extract 12g.l -1( Y ). Results showed significant and gradually decreases in all studie
... Show MoreThe - mixing ratios of -transitions from levels in populated in the reactions are calculated in present work using - ratio, constant statisticalTensor and least squares fitting methods The results obtained are in general, in good agreement or consistent, within the associated uncertainties, with these reported in Ref.[9],the discrepancies that occurs are due to inaccuracy existing in the experimental data The results obtained in the present work confirm the –method for mixed transitions better than that for pure transition because this method depends only on the experimental data where the second method depends on the pure or those considered to be pure -transitions, the same results occur in – method
A streptococci has recognized as Streptococcus spp., associate with acute pharyngitis. S. pyogenes infection Has detected in the Hospital and Health Center in Tikrit city. Throat swabs sample has obtained and cultured on a sheep blood agar plate. Identification of S. pyogenes was performed by using the VITEK 2 automatic system. It detected of 50 samples from children included 25 were positive for S. pyogenes infection. were aged 10-35 years old and included 30 male and 20 female. . While 25 sample Negative of S. pyogenes infection (The control group included 25 clinically healthy children without S. pyogenes infection matched for age and sex with cases pateints). No significa
... Show More