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Analytical method for structure-activity relationship between surface active phase and catalytic activity of hydrodesulfurization catalysts

A technology of catalytic activity and structure-activity relationship, applied in metal/metal oxide/metal hydroxide catalysts, chemical instruments and methods, physical/chemical process catalysts, etc., can solve problems such as product selectivity affecting crude oil desulfurization rate

Inactive Publication Date: 2018-10-12
CHINA UNIV OF PETROLEUM (EAST CHINA)
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Problems solved by technology

At present, molybdenum-based sulfides are widely used in the desulfurization of petroleum industry due to their efficient desulfurization and hydrogenation selectivity, but the catalysts show different morphologies under hydrodesulfurization conditions, and the modification of transition metal atoms also affects the desulfurization rate of crude oil and its products. selectivity

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  • Analytical method for structure-activity relationship between surface active phase and catalytic activity of hydrodesulfurization catalysts

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specific Embodiment approach

[0014] Example Based on density functional theory calculations, the MoS modified by two different positions of transition metal Co atoms was systematically studied 2 The surface properties of the triangular clusters and the related desulfurization reaction potential energy surface are analyzed and compared to grasp the different desulfurization activities corresponding to the two different active phases of the edge and the corner, and further illustrate the technical solutions and advantages of the present invention. The specific implementation method comprises the following 4 steps:

[0015] 1. Model building

[0016] 1) According to relevant experiments and theoretical simulation literature, two kinds of MoS under edge modification and corner modification are established 2 Nano-cluster model, using thiophene as a model molecule of gasoline, and performing trial calculations on model molecules and catalysts, and comparing and verifying analysis with related literature;

[0...

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Abstract

The invention discloses an analytical method for the structure-activity relationship between the surface active phase and the catalytic activity of hydrodesulfurization catalysts. Based on DFT calculation, the characteristics of different active phases of catalysts and the reaction networks of catalytic desulfurization of model molecules on the surface of the catalysts are studied by DFT. The structure-activity relationship between the active phase and the desulfurization activity of catalysts is recognized by studying the surface characteristics of the catalysts with different active phases and the adsorption and the desulfurization reaction networks of the model molecules on the surface of the catalysts and combining the analysis of surface electronic structure characteristics, reactionbarriers and reaction rates and thermodynamic and kinetic analysis. Finally, the desulfurization-hydrogenation reaction mechanism is concluded, and the structure-activity relationship between the surface active phase and the desulfurization catalytic activity of the hydrodesulfurization catalysts is clarified by combining the analysis of a geometrical structure and an electronic structure of the catalysts. The calculation method is simple and fast and accurate in results, and provides theoretical guidance for the design of industrial desulfurization catalysts, showing important practical significance.

Description

technical field [0001] The invention relates to the field of development and utilization of catalyst molecules, in particular to an analytical method for the relationship between the catalyst surface active phase and its desulfurization catalytic activity, which is characterized in that the density functional theory (DFT) is used to identify the active phase and establish its relationship with the desulfurization activity. A method of relationship. Background technique [0002] The state has introduced policies to strictly limit the content of sulfur in petroleum, and the development of efficient desulfurization catalysts has become an urgent task. At present, molybdenum-based sulfides are widely used in the desulfurization of petroleum industry due to their efficient desulfurization and hydrogenation selectivity, but the catalysts show different morphologies under hydrodesulfurization conditions, and the modification of transition metal atoms also affects the desulfurizatio...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): B01J23/882C10G45/08G06F19/00
CPCB01J23/882C10G45/08C10G2300/202C10G2300/70G16C20/10
Inventor 鲁效庆张田郭琛曹守福王茂槐张全德
Owner CHINA UNIV OF PETROLEUM (EAST CHINA)
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