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.
Carbon nanospheres (CNSs) were successfully prepared and synthesized by Catalytic Chemical Vapor Deposition (CCVD) by using camphor as carbon source only, over iron Cobalt (Fe-Co) saturated zeolite at temperature between (700 oC and 900 °C), with different concentrations of camphor, and reaction time. The synthesized CNSs were characterized using Scanning Electron Microscopy (SEM), X-ray diffraction spectroscopy (XRD), and Fourier Transform Infrared (FTIR). The carbon spheres in different sizes between 100 nm and 1000 nm were investigated. This work has done by two parts, first preparation of the metallic catalyst and second part formation CNSs by heat treatment.
Summary
This research is included in the study of one of the most important rules of jurisprudence, which is (necessity descends the status of necessity, controls and applications) branching from the major rule (hardship brings facilitation) and since the jurisprudential rule is defined as knowledge of a total or majority rule that applies to all its parts. He has to know all the branches that fall under him, which leads to understanding Sharia, controlling jurisprudential issues and linking them to its rules, so that no contradiction occurs, and he has the jurisprudential faculty that he promotes in consideration and diligence. And what is meant by need: is what is lacking in terms of expansion and raising the distress that often lea
Semi-parametric regression models have been studied in a variety of applications and scientific fields due to their high flexibility in dealing with data that has problems, as they are characterized by the ease of interpretation of the parameter part while retaining the flexibility of the non-parametric part. The response variable or explanatory variables can have outliers, and the OLS approach have the sensitivity to outliers. To address this issue, robust (resistance) methods were used, which are less sensitive in the presence of outlier values in the data. This study aims to estimate the partial regression model using the robust estimation method with the wavel
... Show MoreBecause of the fierce competition between service organizations on the one hand and the increasing demands of customers on the other. Therefore, these organizations sought to distinguish their service by taking care of all aspects. One of these important aspects is the service encounter environment and its reflection on customer emotions, so we choose the current research to clarify the importance and impact on customer satisfaction, the problem of research is how the interest of Iraqi restaurants in the service encounter environment and how to care about its elements and whether this interest is sufficient to reflect the satisfaction of the customer. the goal of the current research was to clarify how much the application of the
... Show MoreBackground: Fractures of the humeral shaft
accounting for approximately 3% of all
fractures. There is a wide array of good
options for their treatment and controversy
over the best methods. Although good
techniques of osteosynthesis are available, the
aim of this article is toemphasize on the benefit
and good outcome of conservative treatment
for properly selected cases to decrease the cost
and avoid the complications of surgery.
The ceramic composite with different proportions of clay and silica was prepared with a grain size of 70 μm and the weight percentage was selected for four groups (clayx silica100-x) were x q15, 25, 30 and 50. In this manuscript, for each pressured sample, a sintering procedure was carried out for 3 hours under static air and at various sintering temperatures (1000, 1100, 1200, 1400)°C. After sintering, the density, porosity, water absorption, compression strength and thermal conductivity were measured. The best results were obtained using a mixture of 15% clay and 85% silica which were sintering at 1400°C for three hours under air.
Long memory analysis is one of the most active areas in econometrics and time series where various methods have been introduced to identify and estimate the long memory parameter in partially integrated time series. One of the most common models used to represent time series that have a long memory is the ARFIMA (Auto Regressive Fractional Integration Moving Average Model) which diffs are a fractional number called the fractional parameter. To analyze and determine the ARFIMA model, the fractal parameter must be estimated. There are many methods for fractional parameter estimation. In this research, the estimation methods were divided into indirect methods, where the Hurst parameter is estimated fir
... Show MoreThe purpose of the research is to present a proposed accounting system model for converting and aggregating accounting information within the framework of the differentiated accounting systems, and the research methodology consists of: The research problem is the existence of differentiated and dispersed accounting systems that operate within governmental economic units and at the same time seek to achieve a unified vision and goals for the organization, and the central research hypothesis is the possibility of conducting the process of conversion accounting information from the government accounting system to the unified accounting system, and then aggregate those systems. The research was conducted at the College of Administrat
... Show MoreThe main aim of this paper are the design and implementation of a pharmaceutical inventory database management system. The system was implemented by creating a database containing information about the stored medicines in the inventory, customers making transactions with the pharmaceutical trading company (which owns the inventory), medical suppliers, employees, payments, etc. The database was connected to the main application using C sharp. The proposed system should help in manag inginventory operations which include adding/updating employees’ information, preparing sale and purchase invoices, generating reports, adding/updating customers and suppliers, tracking customer payments and checking expired medicines in order to be disposed
... Show MoreErbium, as optical probe, doped silicate sol-gel glass with
different Er concentrations was formed by wet chemical synthesis
method using ethanol, water and tetraethaylorthosilicate
[Si(OC2H5)4] precursor. Erbium ions were incorporated into silica
sol-gel matrix via dissolution of Erbium chloride solution into the
initial Si(OC2H5)4 precursor sol. Aluminum (Al) as a co-dopant was
added to the final precursor in the form of Aluminum chloride
(AlCl3) solution. The prepared samples were analyzed using atomic
absorption analysis, X-ray diffraction and spectroscopic tests. The
experimental results concerned with the transmission spectra suggest
that the final samples have a good transparency and homogeneity.
A