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.
Environmental Tax is deemed as one of the most important tools that can be used to eliminate the problem of oil –based environment pollution resulted out of oil products processes and this has been significantly approved by the experience in those leading countries in the field of protecting the environment against pollution whereas oil-producing countries which are rather awkward in maintaining the environment such as Iraq , suffer from notorious environmental effects pertaining to oil product processes.
The problem of the research is represented the increased and constant rise in the volume of the environmental pollutants resulted from the processes managed by the intern
... Show MoreThe health care provided by health institutions and all kinds suffers from many problems, and since the health services provided are related to human life, it is necessary to shed light on this activity and identify the causes of these problems. This research aims to Definition of health institutions (hospitals) Performance audit of these institutions according to the latest indicators, which are the standards of health accreditation for hospitals, specifically the basic standards issued by the Health Care Accreditation Council (HCAC) to reach the level of performance and Knowledge of Constraints that lead to in an acceptable manner consistent with the approved standards. In theoretical and practical study, a number of conclusions were r
... Show MoreChronic Kidney Disease (CKD) is a public health problem and many studies support the link between kidney dysfunction and cardiovascular events. Aldosterone has been shown for decades that a plasma aldosterone concentration is elevated in CKD. Whilst, Osteoprotegerin (OPG), after its capacity to protect bone, also osteoprotegerin is elevated in patients with chronic kidney disease (CKD), where it could predict the deterioration of kidney function, cardiovascular, vascular events and all-cause mortality. On the other hand, fibroblast growth factors (FGFs), in patients with CKD, its levels seem to increase progressively as kidney function worsens. The aim of the present study is to assess the correlations between serum osteoprotegerin
... Show MoreThe developed financial system is essential for increasing economic growth and poverty reduction in the world. The financial development helps in poverty reduction indirectly via intermediate channel which is the economic growth. The financial development enhancing economic development through mobilization of savings and channel them to the most efficient uses with higher economic and social returns. In addition, the economic growth reduces the poverty through two channels. The first is direct by increasing the introduction factors held by poor and improve the situations into the sectors and areas where the poor live. The second is indirect through redistribution the realized incomes from the economic growth as well as the realiz
... Show MoreOur study comes up to clarify the role of television in spreading the culture of violence with a child. This study represents one of the important studies that have tried to highlight the impact of these programmes, particularly cartoons, on the child's behaviors, actions and acquired habits.Violence considers a common phenomenon among the people, as the role of the media, particularly TV has a vital role due to its properties, characteristics and its significant impact on different segments and groups in society and in children particularly through exposure to programmes of films.The results of the study have been affected by the rising proportion of females to males, and that the contribution of real life has a big role in the child ac
... Show MoreThe prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the P
... Show MoreBackground: Tumor necrosis factor-alpha (TNF-α) and interleukins play important roles in the pathogenesis of rheumatoid arthritis (RA). Genetic research has been employed to find many of the missing connections between genetic risk variations and causal genetic components. Objective: The goal of this study is to look at the genetic variations of TNF-α and interleukins in Iraqi RA patients and see how they relate to disease severity or response to biological therapy. Method: Using specific keywords, the authors conducted a systematic and comprehensive search to identify relevant Iraqi studies examining the genetic variations of TNF-α and interleukins in Iraqi RA patients and how they relate to disease severity or response to biolo
... Show MoreIn this work , the ligand [N-(4-Methoxybenzoyl amino)-thioxomethyl] Methionine acid has been synthesized by the reaction of 4- Methoxybenzoyl isothiocyanate with methionine acid . The metal complexes were prepared through the reaction of metals chlorides of Co(II) , Ni(II), Cu(II), Zn(II) and Cd(II) in ethanol as solvent . The ligand (MbM) and its metal complexes have been characterized by elemental analysis (CHNS), IR, 1H-13CNMR and UV- Vis spectra, magnetic susceptibility measurements, molar conductivity, melting points and atomic absorption. The metal-ligand ratio was determined by mole ratio method. The suggested structures for the Co(II), Ni(II), Cd(II) and Zn(II) complexes are tetrahedral geometry and the Cu(II) complex
... Show MoreThin films of (CuO)x(ZnO)1-x composite were prepared by pulsed laser deposition technique and x ratio of 0≤ x ≤ 0.8 on clean corning glass substrate at room temperatures (RT) and annealed at 373 and 473K. The X-ray diffraction (XRD) analysis indicated that all prepared films have polycrystalline nature and the phase change from ZnO hexagonal wurtzite to CuO monoclinic structure with increasing x ratio. The deposited films were optically characterized by UV-VIS spectroscopy. The optical measurements showed that (CuO)x(ZnO)1-x films have direct energy gap. The energy band gaps of prepared thin films