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Full-Text Articles in Chemistry
Transition States And Modeling For Co9s8/Mos2 Catalysis, Gabriel Angel Gonzalez
Transition States And Modeling For Co9s8/Mos2 Catalysis, Gabriel Angel Gonzalez
Open Access Theses & Dissertations
Transition state computational studies of the sulfur removal from dibenzothiophene (DBT) molecule have herein been performed considering the Co9S8/MoS2 interface existing on unsupported Co/MoS2 catalysts. The linear synchronous transit (LST) and quadratic synchronous transit (QST) methods integrated in a density functional theory (DFT) program such as Dmol3 were used for the calculations of energy barriers of the transition states. Three different configurations present on the Co9S8/MoS2 interface have been envisaged as possible catalytic sites: sulfur-sulfur (S, S) sites, and molybdenum-sulfur (Mo, S) and molybdenum-molybdenum (Mo, Mo) edge sites. This study revealed that the (Mo, Mo) edge site is the most …
Transition Metal Catalysts For Hydrodesulfurization Reactions Applied To Petroleum Industry, Brenda Torres
Transition Metal Catalysts For Hydrodesulfurization Reactions Applied To Petroleum Industry, Brenda Torres
Open Access Theses & Dissertations
Catalysis plays a fundamental role in petroleum refining and basic petrochemical industries creating new routes in the development of industrial processes. Moreover, catalysis has become indispensable to the solution of environmental pollution problems and therefore on public health. World wide concerns for preservation of the environment has motivated the development of "Green" catalyst based technologies, to achieve a better utilization of petroleum resources and demands for cleaner transportation fuels. These environmental concerns have led to increasingly drastic regulations on sulfur, nitrogen and aromatics content in fuels. Sulfur content in the motor and diesel fuels is continuously reduced by regulations to …