Database Design for Double-Linker Metal–Organic Frameworks

Most metal–organic frameworks are composed 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 to expand the set of potential MOFs for various energy and environmental-related applications.