Method for screening metal organic framework catalytic material based on high-throughput calculation

Abstract

The invention relates to a method for screening a metal organic framework catalytic material based on high-throughput calculation. Firstly, aiming at the MOFs series to-be-studied and a specific catalytic reaction system, a high-flux parallel calculation method is used to respectively calculate the adsorption energy, the Gibbs function variation and the activation energy series of performance parameters of a catalytic reaction system, and the best-performance MOFs material is selected; secondly, according to the high-flux calculation results, the optimal MOFs material is synthesized and subjected to performance verification by symptom, and further fed back to the corresponding database, and a high-throughput calculation mode is gradually optimized and improved. The method adopts a high-throughput parallel calculating method, which effectively shortens the calculation time. The theoretical calculation is used to guide the synthesis and preparation of the material, which makes the synthesis and preparation of materials have guiding properties, reduces the research and development costs, and shortens the development cycle. Through an interactive mode of real-time feedback of the experimental data to the theoretical calculation, the performance and accuracy of theoretical calculation can be continuously improved and optimized, and the method has good practical value.

Description

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AI Technical Summary

Benefits of technology

This patented technology allows for faster processing times while also improving material selection efficiency without wasting valuable resources or requiring excessive effort from experts. It uses advanced mathematical techniques that can predict how well new products will perform better than older ones based on their previous results. Additionally, it provides an interactively controlled way to improve experimentally determined properties through simulations with experiments conducted at different points during production. Overall, this innovative approach makes manufacturing more efficient and cost-effective compared to current methods.

Problems solved by technology

This patented technical problem addressed in this patents relates to improving the performance and useful life of metal–Organic Frameworks (MFO). Current methods require expensive experimentations or long periods of simulation before they may lead to failure. High throughput computation techniques offer promise because these computational tools allow us to quickly identify potential sources of energy during experiments without having to wait until all relevant data becomes available.

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