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.
This research discusses the subject of identity in the urban environment as it attempts to answer a number of questions that come with the concept of identity. The first of these questions: What is identity? Can a definition or conceptual framework be developed for identity? What about individual, collective, cultural, ethnic, political and regional identity? Is there a definition of identity in the urban environment in particular? If there is a definition of identity, what about social mobility responsible for social change? How can we see identity through this kinetics? Can we assume that identity in the urban environment has a variable structure or is of variable shape with a more stable structure? Can we determine the spatial-tempora
... Show MoreThis paper is illustrates the sufficient conditions of the uniformly asymptotically stable and the bounded of the zero solution of fifth order nonlinear differential equation with a variable delay τ(t)
A mercury porosimeter has been used to measure the intrusion volume of the three types mercury positive lead acid-battery plates. The intrusion volumes were used to calculate the pore diameter, pore volume, pore area, and pore size distribution. The variation of the pore area in positive lead acid-battery plates as well as of the pore volume has the following sequence. Paste positive > Uncured positive > Cured positive
Water drainage pattern in the rivers and changed the nature of the renewed feeding areas
in the basin in terms of topographic and geological conditions and climate in addition to the
human role in organizing the process flow within these basins. This study addressed the
development of the Tigris River Hydrological in the city of Baghdad and found that the
annual rate of water drainage in the Tigris River was driven down very significantly,
especially in the past twenty years, and since 1996 up to 2014 record flow rates of less than
the overall rate of discharge of water, a (950 m3 / s ), in addition to the quarterly decrease the
discharge rates, especially since the beginning of the year 2000 and took converge all fo
ABSTRACT The antibacterial and antbiofilm activities of water extract of Calendula officinalis flowers against some of enteropathogenic bacteria was studied, also phytochemical screening and determination of antioxidant activity of the extract has been investigated. The results showed that the water extract of C. officinalis exhibited a good antibacterial activity against all pathogenic bacterial isolates (Salmonella, Shigella dysenteriae, Shigella flexneri, Shigella sonnei and E. coli) especially at concentration 100 µg/ml in contrast with the control cefotan antibiotic. S. sonnei was more sensitive to extract than other bacteria with highest inhibition zone (23 mm). The preliminary phytochemical tests results indicated the presence
... Show More1267 Objectives Aim to evaluate 198Au nanoparticles (AuNP) biodistribution and uptake in a human prostate model for treatment. Many phytochemicals are known to have anti-tumor properties but have short half-lives in vivo. We hypothesized that using these phytochemicals to formulate and coat AuNP would inhibit enzyme cleavage and enhance their anti-tumor properties. Initial evaluations were performed in SCID mice bearing PC3 tumors. Methods : 198AuNP were formulated with the following gum Arabic, epigalocatechin gallate (EGCg) pomegranate extract and mangiferin extract. The resultant nanoparticles were evaluated in normal mice and in human prostate bearing SCID mice. The tumor bearing mice were injected intratumorally with 3-5 uCi of 198A
... Show MoreAbstract:Porous Silicon (PSi) has been produced in this work by using Photochemical (PC) etching process by using a hydrofluoric acid (HF) solution. The irradiation has been achieved using quartz- tungsten halogen lamp. The influence of various irradiation times on the properties of PSi اmaterial such as layer thickness, etching rate and porosity was investigated in this work too. The XRD has been studied to determine the crystal structure and the crystalline size of PSi material
The research entitled "the attitudes of Iraqi People towards the Logic Propaganda for Terrorist Organization such as Daash Regulation, as-Qaida, and Jabhat al-Nasra". It is a field study on the professors and the students of the College of Mass Media at Baghdad University in 2014.
After the global war on terrorism declared on September 11, 2011, the researcher finds it is important to study such subject as it threats the unity and sovereignty of Iraq especially after th
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In this study, the researcher aimed to define and measure the relevance and effect of the governmental organizations in complying with Iraqi Ministry of Transportation's requirements towards achieving the social responsibility, embodied in the ten commandments of the United Nations Findings displayed the availability of realization regarding organization managers towards social responsibility with their various capabilities and tendencies in relation with the representing entries of those Ten Commandments.The study showed the relation between the effectiveness of those organizations and dimensions of the ten commandments of social responsibility, with the existence of a significant effect for the said effectiveness on achiev
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