Machine learning assisted high-throughput computational screening of MOFs for the capture of chemical warfare agents from the air
Separation and Purification Technology(2023)
摘要
•Structure-property relationships of MOFs were established with the capture of CWAs.•The number of hydrogen bond acceptors was a key factor governing the co-adsorption of CWAs by machine learning.•The similarities of top-performing MOFs were defined for the metals, organic links and topology.
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关键词
chemical warfare agents,computational screening,mofs,machine learning,high-throughput
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