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.
Background: Nowadays, the environmentally friendly procedures must be developed to avoid using harmful compounds in synthesis methods. Their increase interest in creating and researching silver nanoparticles (AgNPs) because of their numerous applications in many fields especially medical fields such as burn, wound healing, dental and bone implants, antibacterial, viral, fungal, and arthropodal activities. Biosynthesis of nanoparticles mediated pigments have been widely used as antimicrobial agent against microorganisms. Silver nanoparticles had synthesized by using melanin from locally isolate Pseudomonas aeruginosa, and used as antimicrobial activity against pathogenic microorganisms. Aim of the study: Isolation of Pseudomonas aeruginosa
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The general aim of an experimental design in this paper was to estimate the different treatments effects on the responses by statistical methods. The estimates must be averting biases and the random errors minimized as much as possible. We used multivariate analysis of variance (MANOVA) to analyze design of experiments for several responses. In this paper, we provided three fertilizers (mineral, humic, micro-elements) applied on Yellow Maize experiment. This experiment was conducted by completely randomized design (CRD). We tested four responses (Chlorophyll in paper, total ton / ha, paper area / cm2 and plant height / cm) together to find significant test between them. The partial correlations are between Chlorophyll in paper and total ton
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This article discusses some of the metaphorical use of language units. Here we will define the basic concepts and underline the causes of this phenomenon. Through research it is proven that through the application of names of some body parts achieves the variety of metaphorical meanings.
A sensitive and accurate colorimetric method was developed for the determination of the Sitagliptin phosphate monohydrate, here and after will be named Sitagliptin, in its pure and pharmaceutical form. The suggested approach is based on boosting the sensitivity of the traditional spectrometric methods by derivatizing Sitagliptin into a colored product that absorbs the visible spectrum at 573 nm. The proposed method has effectively improved the sensitivity and the limit of detection for the analysis of Sitagliptin. A linear calibration curve was obtained over the concentration range of 0.1-10 μg/ml with a correlation coefficient of 0.9983. The calculated recovery was within the range of 98.98–100.11%. While the limit of detection LOD and
... Show Morewords of God the Quranic text , is genera words have many faces and connotations a ccording to references, cutures and Ages.That the Quranic text is fixed , But the connotations are moveable the scientists agreed about the miracle of the Qurantic text , But they differd of the Position of miracLe including the muatazala and Al- Ashaira who have adopted the idea of sytem and miracle of linguistic . Most of them were lingustics, grammerians and writers as: AL- Jahith, AL- Faraa Abivbeida , Ibn kutaba , AL -Rumani , AL -katabi , AL- Bakilaai , AL- Gargani and Others.
They also differed in what the words of Allaah mean . Is the Quranic text creature or updated ,it is the issue that exhausted the effort.of muslim scientists though its imbo
Sustainable development (SD) is an improvement that meets present needs but jeopardizes the ability of new populations to do the same. It is vital to acquaint EFL students with the terminology and idiomatic expressions of this discipline. Nowadays, sustainable development and the environment have been prioritized in every aspect of life. Since culture and the teaching of Foreign language English cannot be separated, the English language becomes the mean of communication in health, economics, education, and politics. Thus, integrating sustainable development goals within language learning and teaching is very important. This descriptive quantitative study aims to investigate the perception of EFL pre-service teachers of sustainable develo
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The idea of a homomorphism of a cubic set of a KU-semigroup is studied and the concept of the product between two cubic sets is defined. And then, a new cubic bipolar fuzzy set in this structure is discussed, and some important results are achieved. Also, the product of cubic subsets is discussed and some theorems are proved.
In this contribution, density functional theory-based calculations have been carried out to assess the electronic, photocatalytic and optical properties of Ce1-xTixO2 system. Ti incorporation leads to a decrease of Ce 4f states and enhancement of Ti 3d states in the bottom of conduction band. Furthermore, it was found that doping ceria with Ti-like transition metals could evidently shift the absorption of pure CeO2 towards higher wavelength range. These findings can provide some new insights for designing CeO2-based photocatalysts with high photocatalytic performance. To the best of our knowledge, this investigation calculates Mullikan’s charge transfer of Ce1-xTixO2 system for the first time. Charge transfer reveals an ionic bond between
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