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.
New complexes of M(II) with mixed ligand of 5-Chlorosalicylic acid (CSA) C7H5ClO3 as primary ligand and L- Valine (L-Val) C5H11NO2 as a secondary ligand were prepared and characterized by elemental analysis (C.H.N), UV., FT-IR, magnetic susceptibility, μeff (B.M) as well as the conductivity measurements (Λm ). In the complexes, the 5-chlorosalicylic acid is bidentate in all complexes coordinating through –OH- and –COO- groups; also L-Valine behaves as a bidentate ligand in all complexes through –NH2 and –COO- groups. These five mixed ligand complexes formulated as Na3[M(CSA)2(L-Val)]. The proposed molecular structure for all complexes is octahedral geometries. The synthesis complexes were tested in vitro for against four bacteria
... Show MoreThe continuous increase in population has led to the development of underground structures like tunnels to be of great importance due to several reasons. One of these reasons is that tunnels do not affect the living activities on the surface, nor they interfere with the existing traffic network. More importantly, they have a less environmental impact than conventional highways and railways. This paper focuses on using numerical analysis of circular tunnels in terms of their behavior during construction and the deformations that may occur due to overburden and seismic loads imposed on them. In this study, the input data are taken from an existing Cairo metro case study; results were found for the lateral and vertical displacements, the Peak
... Show MoreA simple, and rapid spectrophotometric method for the estimation of paracetamol has been developed. The methods is based on diazotisation of 2,4-dichloroaniline followed by a coupling reaction with paracetamol in sodium hydroxide medium. All variables affecting the reaction conditions were carefully studied. Beer's law is obeyed in the concentration range of 4-350 ?gml?1 at 490 nm .The method is successfully employed for the determination of paracetamol in pharmaceutical preparations. No interferes observed in the proposed method. Analytical parameters such as accuracy and precision have been established for the method and evaluated statistically to assess the application of the method.
Child's personality development in Islam, in fact, represents the building of the Islamic community and a step on the way for the establishment of life, state, law, and civilization in accordance with the blessed Islamic principles, in order to achieve the happiness of the human being and to protect the components of society and preserve human safety. Child is the issue of interest across many years. Paying heed to childhood issues is not a recent one. The faith of these communities in the child's rights and his education, which makes a man who cherishes himself and his language and homeland.
The success of Islamic goals, the happiness of the individual and the
... Show MoreThe Islamic Issue did not rise the “widespread arguments” in contemporary times, just as the issue of applying Islamic Law. Just as the Islamic forces used this purpose, or employed it during their march to reach to power by adopting the sacred as motivation towered the power, or control the governance. However, the reality show that this goal remained within the boundaries of slogans in the sense of a teleological slogan, and did not go beyond the limits of advocacy or arrangement as the primary source of legislation with differences of teleological reasoning, in a manner that reflected an intellectual problem about the validity of the use of this concept or the ability to apply and enforce the law in today's world, to impose
... Show MoreThe aim of the research is try to answer the questions about the importance of the participation of scientists in the scientific researcher Google Scholar for the professor and the university, and the extent of participation of Iraqi universities, and the rank of the University of Qadisiyah, and the number of participants and teachers of this engine, The research came out with several conclusions, the most important of which is that (21%) of university professors are involved in the google engine and most of the participants did not carry their full research through the site
Chinese policy was characterized in general toward Japan caution and fear and try to
mobilize all energies and alliances possible in order to interact and deal with that neighbor
foe, has that policy been in all its aspects to the enticements of regional and local conflicts, as
well as international variables that were the hardest and most influential on them.
The importance of the choice of the People of China's economic diplomacy toward the
study of Japan during the period of the Cold War is that each of them was in transition, China
at that time was barely beyond the midst of a civil war (1945-1949) led to the split into two
states: China, led by the People Mao Tse-Tung and Beijing as its capital, the National Chi
The research has arrived to the following results:
1. There were critical views that accompanied the beginnings of (Muwashah). These
views were derived from literary criticism that handled the ancient Arabic poetry, especially
its kinds that were concerned with artificiality in addition to the views based on rivalry
among makers of (Muwashah) in front of the audience so as to judje who is the best
according to artistic response.
2. There existed new critical views, their originality was shown through the new critical
theories that appeared especially those concerned with receiving the text and reading theory.
3. The Muwashah was one of the most important poetic arts that reproduced previous
text, not in the tra