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.
This study conduct in Al-Muthanna governorate to assess five concentrations of
The concept of deficit in public budget becomes a chronic economic phenomenon in most of the world, whether the advanced countries or developing countries. Despite the difference in the visions of the economic schools to accept or reject the deficit in public budget but the opinion that prevailed is the necessity of the state to reduce the public spending which led to a continuous deficits in the public budget which consequently increased the government borrowing ,increase income taxes and wealth, consequently this weakened the in motivation in private investment which contributed to the increase of in factionary stagnation , so that governments have to cover the lack of local funding sources which become difficult to be eq
... Show MoreToday, the success or failure of organizations depends to possess the wisdom of their managers promised that the key to organizational success of the business environment, making the right decisions, and create the ability to work and think towards discrimination of products and services the organization . Seek this research to investigation the relationship between the wisdom management and differentiation strategy for service operations . It was a test of that relationship in light of the results of the analysis of the data collected through the questionnaire distributed on a sample from (98) Director Mangers, head of department and head of division in the General Establishment of Civil Aviation . The research used descriptive st
... Show MoreMishrif Formation is the main reservoir in oil-fields (North Rumaila, South Rumaila, Majnoon, Zubair and West Qurna) which located at Basrah southern Iraq. The Inductively coupled plasma-Mass spectrometer (ICP-MS) was used for the water chemistry analysis and Scanning Electron Microprobe (SEM) for the purpose of mineralogy diagnosis. A weak acidic water of salinity six-time greater than seawater plays a role in generating the formation pressure and controlling the fluid flow. The potentiometric subsurface maps were modeled and the direction of super-pressure sites that are of a great importance in the oil exploration were marked to pay attention during future drilling.
This research aims to clarify the conceptual framework of social entrepreneurship shows the importance of the development of social entrepreneurship according to the contextual aspects and the social value achieved from these works. It also identifies the degree of level of a sample of women entrepreneurs in Iraq for the extent of the relationship between social entrepreneurship and women's empowerment. It also explains the impact of entrepreneurial work in empowering women and the extent to which there are individual differences between the average scores of the sample members’ estimation of the level of social entrepreneurship according to social status, age group, educational qualification, and specialization according to the s
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This research worked on identifying the effect of increasing the volume of indebtedness by companies listed on the Iraq Stock Exchange on the trading volume of those companies, and this research included some theoretical concepts related to both debt financing and trading volume, and it represents the research community of the joint-stock companies listed in The Iraq Stock Exchange (the banking sector). As for the research sample, it was deliberately chosen represented by companies with continuous trading without stopping, which reached 10 joint-stock companies, and the period of research was extended during the period 2011-2015, and a set of indicators and financial methods were used In measuring research v
... Show Morepublic relations at Al-Shuhadaa Establishment: an analytical study of social networking sites and the website) came to know and monitor the contents of social networking sites for Al-Shuhadaa Establishment, the research problem was represented by the main question: (What is the effectiveness of social networking sites and the website of Al-Shuhadaa Establishment) ,This research was classified within the descriptive research, and the two researchers adopted the survey method in order to achieve the objectives of the research, and they used the tool: content analysis as a research tool, the analysis of the contents included the official website of the establishment (Instagram page), and other social networking sites that Al-Shuhadaa Establish
... Show MoreCurrently, there is no established of e-waste treatment in Thi- Qar province, while their creating is increasing every year. It has been well- known that e-waste is a source of environmental degrading and their placement in landfills increases the irreversible climate change. A research model has been developed to link three components: coercive pressure, normative influence, and mimicry, then study their effect on e-waste adopt and continuance intentions. The model was validated using data collected from a field survey of 92 managers of small enterprises in Thi-Qar province. A questionnaire was developed to collect data. It contains five major variables, exemplify by fourteen items. Als
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The research aims to identify the role of scientific planning of inventory by determining the quantity of economic demand and the number of times of purchase and associated annual total costs to achieve a sufficient and appropriate level of inventory . The research was based on the case study methodology. Materials of increasing demand in the Institute of Technical Management and knowledge of the degree of conformity of the procurement plan with the standard indicators adopted in a scientific method ,its include economic order quantity and number of purchasing times .
one of The main results of the research was the existence of a large difference between the quantity of the economic purchase of ea