A method for identifying denitrification active sites of mop catalysts

Abstract

The invention relates to a method for identifying MoP catalyst denitrification active sites. The method is characterized in that a periodic DFT (density functional theory) method is utilized for studying the HDN (hydrodenitrogenation) reaction process of nitrogen-containing compounds on MoP surfaces, and efficient MoP catalyst denitrification active sites are identified through studying the adsorption, step-by-step hydrogenation and denitrification reaction mechanisms of the nitrogen-containing compounds on the MoP surfaces, analyzing the thermodynamic and kinetic parameters of an absorption structure and elementary reaction, reaction network and the like, and using methods of energy barrier decomposition, reaction speed and electronic structure analysis and the like. When the method is used for studying the MoP catalyst denitrification active sites, convenience, high speed, accuracy and resource saving are realized.

Description

technical field

[0001] The invention relates to the research field of catalyst development and utilization, in particular to a method for identifying denitrification active sites of MoP catalysts, which is characterized in that the MoP catalysts are used to study the denitrification active sites of nitrogen-containing compounds catalyzed by MoP catalysts using density functional theory (DFT). Background technique

[0002] Deep denitrification of petroleum oil is of great significance to the development and utilization of petroleum resources and environmental protection. How to efficiently remove nitrogen from petroleum fractions has always been the focus of research. At present, the oil refining industry mainly adopts hydrorefining technology to realize the production of clean fuels. The technology corresponding to the removal of nitrogen-containing compounds in oil products is called hydrodenitrogenation (HDN), which is to catalyze petroleum fractions at a certain temperatur...

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