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.
(1)
(14)
(6)
(51)
(47)
(10)
(7)
Abstract
Objective(s): To evaluate the nurses` practices for children who diagnosed with febrile convulsion.
Methodology: A quantitative research, descriptive correlational design was used in this study, the study conducted on nurses who work in Al-Diwaniya Pediatrics Teaching Hospital-Iraq for Maternal and Children period from 12th September 2021 to 10th October 2022. A non- probability (convenience) sample has been applied to obtain the study goals. The study sample was (21) nurses who participate in the study. The study tool is composed of two parts: The first part is concerned with collection of nurses socio-demographic data obta
... Show MoreThe Aim of this paper is to investigate numerically the simulation of ice melting in one and two dimension using the cell-centered finite volume method. The mathematical model is based on the heat conduction equation associated with a fixed grid, latent heat source approach. The fully implicit time scheme is selected to represent the time discretization. The ice conductivity is chosen
to be the value of the approximated conductivity at the interface between adjacent ice and water control volumes. The predicted temperature distribution, percentage melt fraction, interface location and its velocity is compared with those obtained from the exact analytical solution. A good agreement is obtained when comparing the numerical results of one
(20)
(14)
L1 adaptive controller has proven to provide fast adaptation with guaranteed transients in a large variety of systems. It is commonly used for controlling systems with uncertain time-varying unknown parameters. The effectiveness of L1 adaptive controller for position control of single axis has been examined and compared with Model Reference Adaptive Controller (MRAC). The Linear servo motor is one of the main constituting elements of the x-y table which is mostly used in automation application. It is characterized by time-varying friction and disturbance.
The tracking and steady state performances of both controllers have been assessed fo
... Show MoreIn this paper the definition of fuzzy normed space is recalled and its basic properties. Then the definition of fuzzy compact operator from fuzzy normed space into another fuzzy normed space is introduced after that the proof of an operator is fuzzy compact if and only if the image of any fuzzy bounded sequence contains a convergent subsequence is given. At this point the basic properties of the vector space FC(V,U)of all fuzzy compact linear operators are investigated such as when U is complete and the sequence ( ) of fuzzy compact operators converges to an operator T then T must be fuzzy compact. Furthermore we see that when T is a fuzzy compact operator and S is a fuzzy bounded operator then the composition TS and ST are fuzzy compact
... Show More
(14)
(6)
(3)