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.
Abstract
Balance is a psychological need and a requirement of importance as the individual seeks to maintain it. The research problem is summarized in the question: do students in the kindergarten department have a cognitive balance? The research aims to identify the cognitive balance of students in the kindergarten department and to identify if there are differences among students of the four stages according to the cognitive balance. The research community was limited to the students in the kindergarten department at the University of Baghdad / College of Education for Women and Al-Mustansiriya University / College of Basic Education and Iraqi University / College of Education for Women for the academic y
... Show Moreفي بداية الستينيات ظهرت شبكة الإنترنت لاستعمالها في أغراض غير تجارية ، ثم تطورت بشكل مذهل خلال السنوات الأخيرة، فبعد أن كانت مجرد شبكة صغيرة أصبحت الآن تضم ملايين المستخدمين حول العالم ، وتحولت من مجرد شبكة بحث أكاديمي إلى بيئة متكاملة للاستثمار والعمل والإنتاج والإعلام والحصول على المعلومات .
وفي بداية تأسيس الشبكة لم يكن ثمة اهتمام بمسائل الأمن بقدر ما كان الاهتمام ببنائها وتوسيع نش
... Show MoreThe main objectives of this pepper are to introduce new classes. We have attempted to obtain coefficient estimates, radius of convexity, Distortion and Growth theorem and other related results for the classes
The nuclear structure of some cobalt (Co) isotopes with mass number A=56-60 has been studied depending on the effect of some physical properties such as the electromagnetic properties effects, such as, elastic longitudinal form factors, electric quadrupole moments, and magnetic dipole moments. The fp model space is used to present calculations using GXFP1 interaction by adopting the single particle wave functions of the harmonic oscillator. For all isotopes under consideration, the 40Ca nucleus is regarded as an inert core in fp model-space, while valence nucleons are moving through 1f7/2, 2p3/2, 1f5/2, and 2p1/2 orbits. The effects of core-polarization are obtained by the first orde
... Show MoreIn this paper, we will discuss the performance of Bayesian computational approaches for estimating the parameters of a Logistic Regression model. Markov Chain Monte Carlo (MCMC) algorithms was the base estimation procedure. We present two algorithms: Random Walk Metropolis (RWM) and Hamiltonian Monte Carlo (HMC). We also applied these approaches to a real data set.
Warm mix asphalt (WMA) is relatively a new technology which enables the production and compaction of asphalt concrete mixtures at temperatures 15-40 °C lower than that of traditional hot mix asphalt HMA. In the present work, six asphalt concrete mixtures were produced in the mix plant (1 ton each) in six different batches. Half of these mixes were WMA and the other half were HMA. Three types of fillers (limestone dust, Portland cement and hydrated lime) were used for each type of mix. Samples were then taken from these patches and transferred to lab for performance testing which includes: Marshall characteristics, moisture susceptibility (indirect tension test), resilient modulus, permanent deformation (axial repeated load test)
... Show MoreBackground. Nanocoating of biomedical materials may be considered the most essential developing field recently, primarily directed at improving their tribological behaviors that enhance their performance and durability. In orthodontics, as in many medical fields, friction reduction (by nanocoatings) among different orthodontic components is considered a substantial milestone in the development of biomedical technology that reduces orthodontic treatment time. The objective of the current research was to explore the tribological behavior, namely, friction of nanocoated thin layer by tantalum (Ta), niobium (Nb), and vanadium (V) manufactured using plasma sputtering at 1, 2, and 3 hours on substrates made of 316L stainless steel (SS),
... Show MoreThe data communication has been growing in present day. Therefore, the data encryption became very essential in secured data transmission and storage and protecting data contents from intruder and unauthorized persons. In this paper, a fast technique for text encryption depending on genetic algorithm is presented. The encryption approach is achieved by the genetic operators Crossover and mutation. The encryption proposal technique based on dividing the plain text characters into pairs, and applying the crossover operation between them, followed by the mutation operation to get the encrypted text. The experimental results show that the proposal provides an important improvement in encryption rate with comparatively high-speed Process
... Show MoreThe rhetoric is concerned with the expressive emphasis of things, the science of the statement takes the treatment of graphic images and rhetorical fiction, and in the science of the exquisite dealing with the study of verbal and moral improvements, and in the science of meanings took all related to compositions and methods, and these vocabulary entered into the field of art and its branches largely, especially in the uncle and art of design because it has a major role in including a lot of biological functions with a deep meaning of its comprehensiveness on the multiplicity of real meanings characterized by suggestive and important and semantics refer to the recipient in the research to refer to the recipient The discovery of the intern
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