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
Objective(s): to Evaluation of Parents’ Knowledge about Nutritional Management of kids with Phenylketonuria; to Identify the association between parents’ Knowledge about nutritional management then their demographic variables of fathers, mothers (parents age, residence then socioeconomic position).
Methodology: A non-experimental project; was accompanied on parents of phenylketonuria kid in Baghdad town since the period 3 June to 5 October 2022. A Non-probability sample (convenience) of 35 PKU children and their parents (father and mother) was selected Purposively from the hospitals that are select for the study. A survey is built for the purpose of the educa
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This study is concerned look at the role of satellite channels in the dissemination of
consumer culture that has become part of our everyday lives , which is a dangerous
phenomenon on society , so the study is aimed at introducing the concept of consumer culture
and the risks to individuals , which conducted a field study on a sample of students from the
University of Baghdad, as they represent an important category of the society they are a class
of young people to get to know the impact of satellite television on them through their various
programs and serials, films and ads may develop consumer culture they have , including in
respect of ideas and information , where the questionnaire was developed to ensure diffe
Orthodontic tooth movement is characterized by tissue reactions, which consist of an inflammatory response in periodontal ligament and followed by bone remodeling in the periodontium depending on the forces applied. These processes trigger the secretion of various proteins and enzymes into the saliva. The purpose of this study was to evaluate the activity of the lactate dehydrogenase (LDH) in saliva during orthodontic tooth movement using different magnitude of continuous orthodontic forces. Thirty orthodontic patients (12 males and 18 females) with ages 17-23 years with class II division I malocclusion all requiring bilateral maxillary first premolar extractions. Those patients were randomly divided into 3 groups according to the magnitude
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Catalytic reforming of naphtha occupies an important issue in refineries for obtaining high octane gasoline and aromatic compounds, which are the basic materials of petrochemical industries. In this study, a novel of design parameters for industrial continuous catalytic reforming reactors of naphtha is proposed to increase the aromatics and hydrogen productions. Improving a rigorous mathematical model for industrial catalytic reactors of naphtha is studied here based on industrial data applying a new kinetic and deactivation model. The optimal design variables are obtained utilizing the optimization process in order to build the model with high accuracy and such design parameters are then applied to get the best configuration of this pro
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This study deals with the influence of the industrial buyer behavior in Channels of distribution. It concentrates on one section of management levels in the company. Which is that of administrative managers The research problem is attempt to study and analysis the influence of industrial buyer behavior in channels of distribution.. The aiming at achieving a number of applicable goals depending on one major hypotheses I set a questionnaire in collecting the data and information relating to the study، which was distributed to sample of ( 30) department manager heads of section states company . In order to process the data resorted to many statistical methods such as arithmetic means the sta
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MR Younus, Nasaq Journal, 2022
The experiment aimed to Manufacture a device for checking the nozzles and testing its efficiency and to study the effect of research factors on the studied traits. The device was manufactured locally through using materials available in the Iraqi market. The system is Both Hydraulic and electronic (ISO 5682-1)1 relay on sensors technology and the test platform was built and designed on a movable trolly at the department of Agricultural Machines and Equipment / College of Agricultural Science / University of Baghdad. The design includes the use of mechanical water pump and electrical AC water pump. The design includes a nozzle holder that can accommodate three nozzles per test. The design also consists of spreading wings and stationa
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