Design of hierarchical metal-organic frameworks and database construction

Abstract

A major focus of metal-organic framework (MOF) construction is focused on the pore size manipulation since larger pore size promises an improved performance in diverse applications. Consequently, hierarchical metal-organic framework (HMOF) is getting attention along with its synthesis. In this work, we suggest a new approach on finding a novel HMOF candidates by screening through large sets of MOF database and adjusting their pores and compositions. It is established that the algorithm created 16,691 new HMOFs with 10,271 HMOF with pore-defected MOFs and 6,690 building block tuned MOFs. We discovered HMOF candidates that has a hydrogen volumetric working capacity of over the work recorded value 37g/L. Herein, we demonstrated that newly created HMOFs could outperform the MOFs previous application in adsorption and catalysis.