Ranking the synthesizability of hypothetical zeolites with the sorting hat.

ABSTRACT: Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided searches, no new hypothetical framework has yet been synthesized. The needle-in-a-haystack problem of finding promising candidates among large databases of predicted structures has intrigued materials scientists for decades; yet, most work to date on the zeolite problem has been limited to intuitive structural descriptors. Here, we tackle this problem through a rigorous data science scheme-the "Zeolite Sorting Hat"-that exploits interatomic correlations to discriminate between real and hypothetical zeolites and to partition real zeolites into compositional classes that guide synthetic strategies for a given hypothetical f

SUBMITTER: Helfrecht BA 

PROVIDER: S-EPMC9721151 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature