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.
There is a growing interest in studying the effects of arthritis on a person's work productivity using a growing variety of outcome indicators.
To develop a valid and reliable shortened version of the Workplace Activity Limitation Scale 12 (WALS‐12) for assessing work productivity limitations in rheumatoid arthritis (RA) patients.
A cross‐sectional study involving 277 RA patients was conducted. An exploratory factor analysis on WALS‐12 was used for item reduction on the first sample. Then confirmatory factor ana
The city of Karbala is one of the most important holy places for visitors and pilgrims from the Islamic faith, especially through the Arabian visit, when crowds of millions gather to commemorate the martyrdom of Imam Hussein. Offering services and medical treatments during this time is very important, especially when the crowds head to their destination (the holy shrine of Imam Hussein (a.s)). In recent years, the Arba'in visit has witnessed an obvious growth in the number of participants. The biggest challenge is the health risks, and the preventive measures for both organizers and visitors. Researchers identified various challenges and factors to facilitating the Arba'in visit. The purpose of this research is to deal with the religious an
... Show MoreThe reaction of [Benzoyl hydrazine] with [Diphenyl mono oxime] and Glacial acetic acid was carried out in methanol gave a new tridentate ligand [Benzoic acid (2-hydroxyimino- 1, 2-diphyneylethylidene) - hydrazide]. This ligand was reacted with some metal ions (Fe(II), Co(II), Ni(II), and Cu(II)) in methanol with (1:1) metal : ligand ratio to give a series of new complexes of the general formula [M(L)Cl2.H2O], where M= Fe(11), Co(11), Ni(11) and Cu(11). All compounds were characterized by spectroscopic methods (I.R, UV-Vis), elemental microanalysis (C.H.N), atomic absorption, magnetic susceptibility, and conductivity measurements. From the obtained data the proposed molecular structures were suggested for the complexes of Fe
... Show MoreIn sports where technical performance is crucial, quantitative analysis methods have evolved to track skill performance using modern training methods and technology. This helps trainers evaluate training methods and detect performance issues. Coaches and athletes know that preliminary movements improve attack accuracy, but the association between motions (strikes, presses, crushes) and target regions (torso, armed arm, head) has not been thoroughly investigated. Lack of studies on Paralympic fencing's targeted contact regions and ambiguity around the most common preliminary actions highlight the research problem. The study examined epee fencers' successful movement sequences in the Paris 2024 Paralympic Games' final bouts and touch success
... Show MoreObjective(s): To assess mothers’ knowledge about their children with sickle cell anemia and non-Pharmacological approaches to pain management and found some relationship between mothers knowledge and their demographic data of age, level of education, and occupation.
Methodology: A descriptive design used in the present study established was for a period from September 19th, 2020 to March 30th, 2021. The study was conducted on a non-probability (purposive) sample of (30) mother their children with sickle cell anemia was chosen. The data were analyzed through the application of descriptive and inferential statistical approaches which are applied by using SPSS version 22.0.
Results: The findings of the study indicated that moderate
New, simple and sensitive batch and reverse FIA spectrophotometric methods for the determination of doxycycline hyclate in pure form and in pharmaceutical preparations were proposed. These methods based on oxidative coupling reaction between doxycycline hyclate and 3-methylbenzothiazolinone-2-hydrazone hydrochloride (MBTH) in the presence ammonium ceric sulfate in acidic medium, to form green water-soluble dye that is stable and has a maximum absorbance at 626 nm. A calibration graph shows that a Beer's law is obeyed over the concentration range of 1-80 and 0.5-110 ?g.mL-1 of DCH for the batch and rFIA respectively with detection limit of 0.325 ?g.mL-1 of DCH for r-FIA methods. All different chemicals and physical experimental paramete
... Show MoreThe reaction of [Benzoyl hydrazine] with [Diphenyl mono oxime] and Glacial acetic acid was carried out in methanol gave a new tridentate ligand [Benzoic acid (2- hydroxyimino- 1, 2-diphyneylethylidene) - hydrazide]. This ligand was reacted with some metal ions (Fe(II), Co(II), Ni(II), and Cu(II)) in methanol with (1:1) metal : ligand ratio to give a series of new complexes of the general formula [M(L)Cl2.H2O], where M= Fe(11), Co(11), Ni(11) and Cu(11) . All compounds were characterized by spectroscopic methods (I.R, UV-Vis), elemental microanalysis (C.H.N), atomic absorption, magnetic susceptibility, and conductivity measurements. From the obtained data the proposed molecular structures were suggested for the complexes of Fe (II), Co (II)
... Show MoreThis research includes the preparation of a new azo 2-((2-(1H-indol-2- yl)ethyl)diazinyl)-5-aminophenol, in which the diazonium salt of 2(1H– Indole–3yl)- ethylamine reacts with a compound 3-aminophenol, and complexes have been prepared with the ions of Ni (II), Pd(II), Pt(IV), and Au(III). The characteristics of compounds include F.A.A, (C. H .N and O), 1H & 13C-NMR, IR, LC-Mass , UV-Vis spectral, DSC/TGA curve, the measurements of magnetic, and molar conductance. Each complex has an amount of [1:1] [M:L] and does not contain electrolytes. Based on the obtained results, molecular structural and geometry have been octahedral geometry suggest of Pt(IV) complex and tetrahedral of Ni (II)complex, the square planar of both Pd(II) and Au(III
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