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.
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KE Sharquie, SA Al Mashhadani, AA Noaimi, RK Al-Hayani, SA Shubber, Iraqi Postgraduate Medical Journal, 2012 - Cited by 1
1-Objective:- Polyphenols are biochemical compounds with antioxidant activity against differences diseases related to Lipid peroxidation such as diabetes mellitus. Polyphenols distributed widely in medical plants, the aim of the study is to extract and analyze some polyphenolic compounds from grape seeds and examine their effects on (STZ) induced diabetic mice. 2-Methods:- In the present study , a group of polyphenols has been extracted from Iraq
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The search involve the synthesis of some new 1,3-oxazepine and 1,3-diazepine derivatives were synthesized from Schiff base. The Schiff base (VIII) prepared from reaction of aldehyde (IV) derived from L-ascorbic acid with aromatic amine ([2-(4- nitrophenyl)-5-(4-aminophenyl)-1,3,4-oxadiazole] (VII). Oxazepine compounds (IX-XI) were synthesized from the cyclic condensation of Schiff base (VIII) with (maleic, phthalic and 3-nitrophthalic) anhydride, compounds (IX-XI) that were reacted with p-methoxyaniline to give diazepine derivatives (XII-XIV). The structures of the new synthesized compounds have been confirmed by physical properties and spectroscopy measurements such as FTIR, and some of them by 1 H-NMR, 13 CNMR, Mass, and evaluated
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A field experiment was carried out during two winter season 2013, 2014 at the field of the Department of Field Crops, College of Agriculture, University of Baghdad, to study the effect of seeds soaking with Gibberellic acid and foliar with Abscisic Acid on the growth, yield, and content of Anise oil seeds using factorial experiment within RCBD design with three replicates. The seeds was treated within GA3 were soaked with two concentrations of 30, and 60 mg. litter-1 in addition to without soaking and the code has been B0 , B1 , B2 overlapped these transactions with two concentrations of Abscisic Acid 3, and 6 mg. litter-1 in addition to without foliar A0 , A1 , A2The seeds to be treated with GA3 are soaked for 24 hours prior
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This research means a study (the impact of the Arab-Islamic environment on contemporary painting, the artist Abd al-Rahman al-Suleiman as a model). The research falls into two axes: the first: the theoretical axis, and the second: the applied axis. The first axis dealt with an introduction that contained: (the research problem, its importance, its goal, its limits, and the definition of terms). This research aims to uncover (the impact of the Arab-Islamic environment on contemporary painting, and the artist Suleiman was a model). And the research limits spatially: Saudi Arabia, and temporally: 2010-2014. This theme included two topics: The first: the characteristics of the Saudi environment and its impact on art. The second: the s
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The aim of the study is to identify the stage of both decentralized performance and organizational confidence with through those responsible the decentralized work of officials in organizing and managing local championships affiliated with the Iraqi Athletics Federation from their perspective. The study employed a descriptive approach using a correlational method on a sample of those managing local championships of the Iraqi Athletics Federation, including members , coaches, referees, and the president of the central administrative board, as well as the members and presidents of the subfederations for the sports (2020/2021).
The research topic dealt with the strategic recovery of the insurance service, which is one of the approaches that have an important role in providing solutions and remedies for the recession that affects companies and hinders them from achieving their strategic goals. The research also addressed the strategic objectives of the company as the rationale and actual guide for companies of all activities in order to protect their systems from deviation for its desired purpose. So the aim of the research is to demonstrate the repercussions of the strategic recovery of the insurance Service represented by (compensation, speed of response, apology, initiative (identifying the problem). The company's strategic goals are represented (prof
... Show MoreKE Sharquie, SA Al-Mashhadani, A A Noaimi, RK Al-Hayani, SA Shubber, Iraqi Journal of Community Medicine, 2017 - Cited by 1