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: Debonding orthodontic brackets and removal of residual bonding material from the enamel surface include critical steps that may cause enamel damage. The aim of the present study was to evaluate and compare the site of bond failure and enamel surface damage after debonding of three types of esthetic brackets (composite, ceramic, sapphire) bonded with light cure composite and resin-modified glass ionomer adhesive. Materials and methods: Seventy two maxillary premolars teeth were divided into three groups each group consisted of 24 teeth according to the type of brackets. Each group was subdivided into two subgroups (12 teeth for each) according to the bonding material that was used. After 7 days of bonding procedure, the brackets
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The research aims to assess the claystone exposed in the Nfayil Formation (Middle Miocene) for Portland cement (P.C.) manufacturing based on mineralogy and geochemistry. The importance of the study is to avoid the miming of the agricultural soils that are mining now for the cement industry. Claystones of Nfayil Formation and the limestone of the Euphrates Formation were used to design the raw mixture as clay to limestone (1:3). The chemical composition (%) of the designed mixture was calculated using the Alligation Alternative Method (A.A.M.) as CaO (65.52), MgO (1.05), SiO2 (21.65), Al2O3 (7.43), Fe2O3 (2.62), Na2O3+K2O (1.52) and SO3 (0.26), which are suitable for P.C. The lime saturation factor (LSF = 92.8), silica saturation fac
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Back ground: Glass ionomer materials lack resistance to wear and pressure and are susceptible to moisture during the initial stages of setting and dehydration. So this study was done to assess diametral tensile strength and microhardness of glass ionomer reinforced by different amounts of hydroxyapatite. Materials and methods: In this study a hydroxyapatite material was added to glass monomer cement at different ratios: 10%, 15%, 20%, 25% and 30% (by weight). The diametral tensile strength test described by the British standard specification for zinc polycarboxylate cement was used in this study and the microhardness test was performed using Vickers microhardness testing machine and the microhardness values were calculated and statistical c
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The research tackles the nature of relationship between the Orthodox Church and the state in the Russian Federation. At the beginning of the nineties of the last century, the church had been performed a different role in its relationship with the state, and it had an effect over the internal and foreign policies for the Russian Federation. In political history of Russia, the church’s existence became an evident too much in comparing with the previous historical period, starting with the educational and political system, whether through a symbolic participating roles as what happened in the inauguration ceremony to take over responsibility of the head of state or taking actual roles such as influencing on the process of holding elections d
... Show MoreThe present study aims to identifying the effect of Eurygaster integriceps infection on the quality features of the local wheat varity IBA 99. The result revealed significant decrease in the percentage of protein of infected wheat at (4, 5)% compared to sound wheat values for the sound wheat were (10.9%) whereas those for the infected wheat were(9.0, 8.4 )% also the result revealed significant increased in the percentage of ash in the infected wheat flour. The result showed significant decrease in the percentage of wet and dry gluten in the infected wheat by sun bug at the rate of (2, 3, 4, 5)% compared to sound wheat value (27, 9% and 25, 23, 22, 22, 20%) for wet gluten and (8.2, 7.8, 7, 7.2, 6%) for dry glutin . The value of sedimentati
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Background: This in vitro study was carried out to investigate the effect of post space regions (coronal, middle and apical), the effect of post types ( Manually Milled Zirconia post, Prefabricated Fiber post, prefabricated Zirconia post) and the type of cement used (GIC, self-adhesive resin cement) on the bond strength between the posts and root dentin by using push-out test. Material and methods: Forty eight mandibular premolars extracted for orthodontic reasons (single rooted) were instrumented with ProTaper system (hand use) and obturated with gutta percha for ProTaper using AH26® root canal sealer following the manufacturer instructions. After 24 hours, post space was prepared using Zirix and Glassix drills no.3 creating 8 mm dept
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