Catalytic material screening method and catalytic material screening system based on high-throughput experiment and high-throughput calculation

Abstract

The invention provides a catalytic material screening method and a catalytic material screening system combining a high-throughput experiment and high-throughput calculation. The method comprises thesteps: screening a to-be-confirmed catalytic material meeting a target catalytic performance by using a catalyst structure-activity relation model constructed based on the data results of a high-throughput experiment and high-throughput calculation; performing high-throughput preparation and high-throughput performance evaluation on the screening result to obtain the experimental result of the to-be-confirmed catalytic material; and comparing the catalytic performance prediction result of the to-be-confirmed catalytic material with the experimental result of the to-be-confirmed catalytic material, and determining that the to-be-confirmed catalytic material is the catalytic material reaching the target catalytic performance under the condition of a predetermined deviation range. According to the scheme, the theoretical calculation simulation result, the existing experiment result and the new catalyst characterization result can form a mutual verification relationship through the catalyst structure-activity relationship model constructed based on the high-throughput experiment and the high-throughput calculation, so that the screening precision and the screening speed of the catalytic material are improved.

Description

technical field [0001] This application relates to the field of research and development of catalytic materials, in particular to a catalytic material screening method and system combining high-throughput experiments and high-throughput calculations. Background technique [0002] Whether it is a chemical production process or an energy storage and conversion process, the chemical reactions involved in them require corresponding catalysts to proceed smoothly. Catalyst is one of the most critical core technologies in many industrial fields. The performance of catalyst determines whether a production process can be realized and its economy. At present, the vast majority of catalyst research and development work requires a lot of time-consuming repeated tests to screen out relatively ideal catalysts only by experimental means. With the improvement of theoretical methods and the continuous improvement of computing power, people can use various theoretical calculation methods to ...

AI Technical Summary

Problems solved by technology

At present, the vast majority of catalyst research and development work requires a lot of time-consuming repeated experiments to screen out relatively ideal catalysts only by experimental means.

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