Data-Driven Discovery of New Porous Materials

Abstract

From state-of-art meta materitals and catalysts for petrochemical industries, porous materials play important roles in science and industries. A rising subclass of porous materials includes zeolitic imidazolate frameworks (ZIFs). Despite strong structural similarities between these ZIFs and zeolites, only limited numbers of ZIFs are synthetically accessible. In this presentation, we show how hypothetical zeolite databases can be helpful to identify possible ZIF structures, utilizing simple chemical descriptors, and discuss the impact of such data-driven approach for accessing new porous materials.