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A method for simulating/predicting catalytic activity of catalysts in surface catalytic reactions and application thereof

A technology of surface catalysis and catalytic activity, which is applied in special data processing applications, instruments, electrical digital data processing, etc., can solve problems such as unsatisfactory catalytic materials and catalyst design gaps, and achieve experimental cost savings, high accuracy, and Accurately Predicted Effects

Active Publication Date: 2018-12-14
胡培君
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Therefore, catalytic materials guided by traditional microkinetic models are often unsatisfactory
At the same time, although some simple supplementary schemes can correct some of the predicted results and allow the results of theoretical calculations to explain the experimental results to a certain extent, there is still a big gap in guiding the design of catalysts.

Method used

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  • A method for simulating/predicting catalytic activity of catalysts in surface catalytic reactions and application thereof
  • A method for simulating/predicting catalytic activity of catalysts in surface catalytic reactions and application thereof
  • A method for simulating/predicting catalytic activity of catalysts in surface catalytic reactions and application thereof

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Effect test

Embodiment 1

[0105] The method for simulating / predicting the catalyst catalytic activity in the surface catalytic reaction of the present invention is used to predict the activity of the catalytic reaction, including:

[0106] Using the above method to stably solve the activity of CO oxidation on the surface of Rh(111) (this system is the reference system for method development), the operating conditions of the catalytic reaction include: reaction temperature: 600K, pressure: 8 Torr, partial pressure ratio: CO / o 2 =1.

[0107] Figure 4 A schematic diagram showing the activity prediction results of carbon monoxide oxidation on the surface of Rh(111) in Example 1 of the present invention; Figure 4 Among them, point A is the prediction result of traditional microdynamics, point B is the activity obtained by the most simplified coverage self-consistent algorithm, point C is the activity obtained by the self-consistent coverage algorithm considering both self-influence and interaction, and...

Embodiment 2

[0110] The method for simulating / predicting the catalyst catalytic activity in the surface catalytic reaction of the present invention is used to predict the activity of the catalytic reaction, including:

[0111] In the Fischer-Tropsch reaction, the operating conditions of the reaction include: reaction temperature: 500K, total pressure: 10bar, partial pressure H 2 / CO=2, predicted the activity of CO on the stepped cobalt surface, and its activity was far better than the prediction of traditional results and close to the experimental results.

[0112] Figure 5 Shows the schematic diagram of the predicted results of Fischer-Tropsch reaction surface catalytic activity provided by Example 2 of the present invention, wherein the left (short) column represents the activity obtained by the coverage self-consistent method, and the right (long) column represents the traditional microkinetics The activity obtained, the two dotted lines in the figure represent the activity range obta...

Embodiment 3

[0115] The method for simulating / predicting the catalyst catalytic activity in the surface catalytic reaction of the present invention is used to predict the activity of the catalytic reaction, including:

[0116] Using the above method to stably solve the selectivity of acetylene hydrogenation catalytic reaction process on Pd(111) surface, the results are far better than the prediction of traditional theoretical calculation results and perfectly fit with the experimental results.

[0117] Table 1 shows the selectivity of acetylene during the catalytic hydrogenation reaction on Pd(111) surface. As can be seen from Table 1, the theoretical calculation results in the past, under 350K, the ethylene selectivity is about 5%; adopt the result predicted by the method of the present invention (considering the self-consistent coverage), the ethylene selectivity is about 75.91%; experimental results , under reducing atmosphere (100ppm of CO feed), the ethylene selectivity can reach abou...

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Abstract

The invention belongs to the technical field of surface catalytic reactions, and relates to a method for simulating / predicting catalytic activity of catalysts in surface catalytic reactions and application thereof. The method of the invention comprises the following steps: (a) analyzing a target surface catalytic reaction to establish a microkinetic elementary reaction framework; (b) calculating areaction barrier and a reaction enthalpy for each of the established elementary reactions; (c) establishing the correlation between the adsorption energy and the reaction energy barrier and the surface coverage, including (1) the self-influence of adsorption energy and the correlation between adsorption energy and surface coverage, and (2) the correlation between reaction energy barrier and surface coverage, and correcting adsorption energy, Van der Waals force and molecular free influence in the process of establishing the correlation; (d) establishing a self-consistent microkinetic model including the influence of surface coverage, and obtaining the simulation / prediction results of catalyst activity. The invention greatly improves the accuracy of the microkinetic model and realizes highefficiency and accurate prediction of catalyst activity.

Description

technical field [0001] The invention belongs to the technical field of surface catalytic reactions, and in particular relates to a method for simulating / predicting the catalytic activity of catalysts in surface catalytic reactions and its application. Background technique [0002] The main purpose of industrial catalysis is to select suitable catalytic materials and reaction conditions to obtain catalysts with high activity and good selectivity. Microkinetic analysis is an analysis of catalytic reactions based on the basic chemical reactions of catalytic surfaces, the interrelationships between reactions, and the interrelationships between catalytic reactions and surfaces. At present, as an important means of simulating and predicting catalyst activity, micro-kinetic modeling has been widely used in the field of surface catalysis. With the development of full micro-kinetic modeling, this calculation scheme can effectively combine the results of energy calculation based on d...

Claims

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Application Information

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IPC IPC(8): G06F19/00
Inventor 郭辰曦胡培君姚子豪高雷
Owner 胡培君
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