Computational simulation study towards the synthesis of extra-large microporous materials

The rational synthesis of open-framework materials with extra-large micropores is a challenging topic in the field of zeolites science. Employing computational methods, the charge-density matching, space matching, and non-bonding interactions of the host framework and guest template molecules have been studied for some known microporous materials with 14-, 16-, 18-, 20- and 24-ring extra-large micropores. The host–guest relationship in different synthetic systems has been summarized. This study provides a useful guidance for rational choice of templates for the synthesis of extra-large microporous materials with predetermined structures and compositions.