First-principle Study On The Effect Of Co/Ni/W And Ta Promoters Toward The Mechanism Of Hydratreatment And Hydrodesulfurization Catalyzed By ReS₂?001?Surface

Because of the global energy consumption rapidly increases and environmental legislation becomes stricter,the need of upgrading low-quality oil to clean transport fuels become increasing important.To meet current environmental regulation,the oil refining workers must remove even the most refractory sulfur-containing species.In order to aid the development of catalysts for hydrodesulfurization?HDS?,there has been a strong emphasis in the past on establishing fundamental relationships between the structure of the catalyst and the HDS activity.In this dissertation,we systematically studied dissociative adsorption mechanism of hydrogen and thiophene HDS mechanism as well as the activity of thiophene HDS under the influence of the promoter by using density functional theory.This dissertation is divided into six chapters altogether.The first chapter mainly introduces the theoretical approaches to the study of the surface catalytic reaction and the selected research background and the goal of this dissertation.In the second chapter,we simply review the basic concept of density functional theory and briefly introduce the first-principles software package,which we used in our dissertation.In the third chapter,we detailedly investigate the dissociation adsorption of hydrogen on each stable activation center of the ReS₂?001?surface and the influence of catalytic activity with different metal promoted.In the chapter 4,we study the thiophene HDS mechanism on the surface of ReS₂ catalyst under the traditional experimental conditions,and predict the main product of thiophene HDS.In the chapter 5,we mainly investigate the influence of the promoter?W,Co?on the ReS₂?001?surface for the key reaction of thiophene HDS under the typic HDS experimental conditions.The last chapter is the summary and prospects of this dissertation.