Database design for double-linker metal-organic frameworks

Abstract

Most metal-organic frameworks are comprised of a single organic linker bridging between two different metal clusters. On the other hand, “double-linker” MOFs, which can be formed by bridging two different metal clusters with two organic ligands are comparatively rare. In this work, we devise an algorithm that can computationally generate these double-linker MOFs and use our strategy to build a large database of hypothetical double-linker MOFs. These MOFs tend to have large pore volumes compared to other experimentally synthesized MOFs and can serve as a meaningful set to discover new materials for various energy and environmental-related applications.