Method for identifying MoP catalyst denitrification active sites

A technology of active sites and catalysts, which is applied in the field of catalyst development and utilization research, can solve problems such as being difficult to recognize, and achieve the effects of low equipment requirements, saving instrument costs, and simple operation

Inactive Publication Date: 2014-06-18
CHINA UNIV OF PETROLEUM (EAST CHINA)
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  • Abstract
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Problems solved by technology

Since some reaction intermediates cannot be detected in the experiment, the specific process of the related reaction cannot be determined, so the reaction mechanism of the nitrogen-containing compound HDN is difficult to recognize only from the experimental point of view

Method used

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  • Method for identifying MoP catalyst denitrification active sites

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Embodiment Construction

[0025] The method of the present invention is described in detail below with reference to the accompanying drawings.

[0026] In order to make the purpose and technical solution of the present invention clearer, the technical solution and advantages of the present invention are further understood by taking the identification and screening of pyridine on the HDN active site on the surface of MoP(001) as an example.

[0027] Any version of the MS software used this time has the modules and programs used in this application.

[0028] As shown in the accompanying drawings, a schematic diagram of the technical process involved in the present invention is provided.

[0029] The basic calculation and analysis process is as follows:

[0030] 1. Model building

[0031] a. According to the nitrogen-containing model molecule pyridine and the catalyst MoP(001) surface, search for relevant experimental and theoretical literature, collect corresponding data,

[0032] And according to the...

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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. 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 temperature and pressure. Hydrogenation reaction, so that the N in it ends up as NH 3 form removed. The hydrorefining catalysts of traditional commercial catalysts are mainly molybdenum-based metal sulfides...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
Inventor 鲁效庆朱青魏淑贤史晓凡靳栋梁邓志刚郭文跃
Owner CHINA UNIV OF PETROLEUM (EAST CHINA)
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