Method for screening molybdenum sulfide hydrodesulfurization catalyst

Abstract

The invention discloses a method for screening a molybdenum sulfide hydrodesulfurization catalyst. The method is characterized in that the surface HDS (Hydrodesulfurization) process of a MoS2 catalyst is researched on the basis of a DFT (Discrete Fourier Transformation) theoretical calculation system; a regular adsorption, hydrogenation and desulfurization reaction mechanism of sulfur-containing compounds at active sites is formed by researching MoS2 marginal active sites; the properties of the active sites of molybdenum sulfide and the competitive selectivity of an HDS elementary reaction and a product are defined by using geometric structure analysis, thermodynamics, reaction kinetics and thermodynamics, and reaction rate analysis and combining with electronic structure characteristic analysis of molecular frontier orbit, charge population, state density and the like. The method disclosed by the invention has the advantages of convenience, quickness, accuracy and resource conservation, and provides theoretical guidance for screening an efficient molybdenum sulfide catalyst.

Description

technical field [0001] The invention relates to the design, screening and application fields of hydrodesulfurization catalysts, in particular to a method for screening molybdenum-based sulfide hydrodesulfurization catalysts, which is characterized in that the hydrogenation of molybdenum-based sulfide catalysts is studied by using density functional theory (DFT) Activity characteristics during desulfurization (HDS) process. Background technique [0002] A large number of sulfur compounds in crude oil cause a series of environmental problems in the process of refining and use. Therefore, the effective removal of sulfur in crude oil and the realization of clean energy production have become current research hotspots. Catalytic hydrodesulfurization is one of the important means of producing clean fuels. Through the action of hydrogen, the conversion of organic sulfides to alkanes and olefins is realized, and the S atoms in the molecule are replaced by H 2 The S form is removed....

AI Technical Summary

Problems solved by technology

In order to realize the production and application of ultra-low sulfur petroleum, MoS with various morphologies 2 The HDS process on the catalyst has received extensive attention, but due to experimental limitations, it is impossible to explain the catalytic activity characteristics of the catalyst in detail. With the help of DFT theoretical simulation, the shape and structure characteristics of the active site of the catalyst and the catalytic reaction can be understood from the molecular level. mechanism, thus guiding the design and screening of molybdenum-based sulfide catalysts

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